3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate

C134H165F13N26O19S4 — CID 158699491

IUPAC3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(c2ccc3c(n2)CC[C@H](N)C3)C[C@H]1C(F)F.CC(C)(C)OC(=O)N[C@@H]1CN(c2ccc3c(n2)CC[C@H](NC(=O)OCc2ccccc2)C3)C[C@H]1C(F)F.CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1C(F)F.Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4nc(N5C[C@@H](N)[C@H](C(F)F)C5)ccc4C3)sc2n1.Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4nc(N5C[C@@H](NC(=O)OC(C)(C)C)[C@H](C(F)F)C5)ccc4C3)sc2n1.Cc1ccc2c(N)c(C(=O)O)sc2n1.O=C(N[C@H]1CCc2nc(OS(=O)(=O)C(F)(F)F)ccc2C1)OCc1ccccc1
InChIInChI=1S/C28H34F2N6O3S.C27H34F2N4O4.C23H26F2N6OS.C19H28F2N4O2.C18H17F3N2O5S.C10H18F2N2O2.C9H8N2O2S/c1-14-5-8-17-22(31)23(40-26(17)32-14)25(37)33-16-7-9-19-15(11-16)6-10-21(34-19)36-12-18(24(29)30)20(13-36)35-27(38)39-28(2,3)4;1-27(2,3)37-26(35)32-22-15-33(14-20(22)24(28)29)23-12-9-18-13-19(10-11-21(18)31-23)30-25(34)36-16-17-7-5-4-6-8-17;1-11-2-5-14-19(27)20(33-23(14)28-11)22(32)29-13-4-6-17-12(8-13)3-7-18(30-17)31-9-15(21(24)25)16(26)10-31;1-19(2,3)27-18(26)24-15-10-25(9-13(15)17(20)21)16-7-4-11-8-12(22)5-6-14(11)23-16;19-18(20,21)29(25,26)28-16-9-6-13-10-14(7-8-15(13)23-16)22-17(24)27-11-12-4-2-1-3-5-12;1-10(2,3)16-9(15)14-7-5-13-4-6(7)8(11)12;1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4/h5-6,8,10,16,18,20,24H,7,9,11-13,31H2,1-4H3,(H,33,37)(H,35,38);4-9,12,19-20,22,24H,10-11,13-16H2,1-3H3,(H,30,34)(H,32,35);2-3,5,7,13,15-16,21H,4,6,8-10,26-27H2,1H3,(H,29,32);4,7,12-13,15,17H,5-6,8-10,22H2,1-3H3,(H,24,26);1-6,9,14H,7-8,10-11H2,(H,22,24);6-8,13H,4-5H2,1-3H3,(H,14,15);2-3H,10H2,1H3,(H,12,13)/t16-,18+,20+;19-,20+,22+;13-,15+,16+;12-,13+,15+;14-;6-,7-;/m000001./s1
InChIKeyIHIZUJRWSQMNSD-GVVHWRHBSA-N
MW2819.20 g/mol
LogP20.66
Rot. Bonds26

About 3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate

3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 158699491) has the molecular formula C134H165F13N26O19S4 and a molecular weight of 2819.20 g/mol. Its IUPAC name is 3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate
PubChem CID158699491
Molecular FormulaC134H165F13N26O19S4
Molecular Weight2819.20 g/mol
Exact Mass2817.14
IUPAC Name3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(c2ccc3c(n2)CC[C@H](N)C3)C[C@H]1C(F)F.CC(C)(C)OC(=O)N[C@@H]1CN(c2ccc3c(n2)CC[C@H](NC(=O)OCc2ccccc2)C3)C[C@H]1C(F)F.CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1C(F)F.Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4nc(N5C[C@@H](N)[C@H](C(F)F)C5)ccc4C3)sc2n1.Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4nc(N5C[C@@H](NC(=O)OC(C)(C)C)[C@H](C(F)F)C5)ccc4C3)sc2n1.Cc1ccc2c(N)c(C(=O)O)sc2n1.O=C(N[C@H]1CCc2nc(OS(=O)(=O)C(F)(F)F)ccc2C1)OCc1ccccc1
InChIInChI=1S/C28H34F2N6O3S.C27H34F2N4O4.C23H26F2N6OS.C19H28F2N4O2.C18H17F3N2O5S.C10H18F2N2O2.C9H8N2O2S/c1-14-5-8-17-22(31)23(40-26(17)32-14)25(37)33-16-7-9-19-15(11-16)6-10-21(34-19)36-12-18(24(29)30)20(13-36)35-27(38)39-28(2,3)4;1-27(2,3)37-26(35)32-22-15-33(14-20(22)24(28)29)23-12-9-18-13-19(10-11-21(18)31-23)30-25(34)36-16-17-7-5-4-6-8-17;1-11-2-5-14-19(27)20(33-23(14)28-11)22(32)29-13-4-6-17-12(8-13)3-7-18(30-17)31-9-15(21(24)25)16(26)10-31;1-19(2,3)27-18(26)24-15-10-25(9-13(15)17(20)21)16-7-4-11-8-12(22)5-6-14(11)23-16;19-18(20,21)29(25,26)28-16-9-6-13-10-14(7-8-15(13)23-16)22-17(24)27-11-12-4-2-1-3-5-12;1-10(2,3)16-9(15)14-7-5-13-4-6(7)8(11)12;1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4/h5-6,8,10,16,18,20,24H,7,9,11-13,31H2,1-4H3,(H,33,37)(H,35,38);4-9,12,19-20,22,24H,10-11,13-16H2,1-3H3,(H,30,34)(H,32,35);2-3,5,7,13,15-16,21H,4,6,8-10,26-27H2,1H3,(H,29,32);4,7,12-13,15,17H,5-6,8-10,22H2,1-3H3,(H,24,26);1-6,9,14H,7-8,10-11H2,(H,22,24);6-8,13H,4-5H2,1-3H3,(H,14,15);2-3H,10H2,1H3,(H,12,13)/t16-,18+,20+;19-,20+,22+;13-,15+,16+;12-,13+,15+;14-;6-,7-;/m000001./s1
InChIKeyIHIZUJRWSQMNSD-GVVHWRHBSA-N
XLogP20.66
TPSA627.06 Ų
H-Bond Donors15
H-Bond Acceptors39
Rotatable Bonds26
Heavy Atoms196
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002819.20
LogP ≤ 520.66
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of 3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate (CID 158699491) is 3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for 3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for 3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N[C@@H]1CN(c2ccc3c(n2)CC[C@H](N)C3)C[C@H]1C(F)F.CC(C)(C)OC(=O)N[C@@H]1CN(c2ccc3c(n2)CC[C@H](NC(=O)OCc2ccccc2)C3)C[C@H]1C(F)F.CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1C(F)F.Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4nc(N5C[C@@H](N)[C@H](C(F)F)C5)ccc4C3)sc2n1.Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4nc(N5C[C@@H](NC(=O)OC(C)(C)C)[C@H](C(F)F)C5)ccc4C3)sc2n1.Cc1ccc2c(N)c(C(=O)O)sc2n1.O=C(N[C@H]1CCc2nc(OS(=O)(=O)C(F)(F)F)ccc2C1)OCc1ccccc1.
What is the InChIKey of 3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is IHIZUJRWSQMNSD-GVVHWRHBSA-N. The full InChI is InChI=1S/C28H34F2N6O3S.C27H34F2N4O4.C23H26F2N6OS.C19H28F2N4O2.C18H17F3N2O5S.C10H18F2N2O2.C9H8N2O2S/c1-14-5-8-17-22(31)23(40-26(17)32-14)25(37)33-16-7-9-19-15(11-16)6-10-21(34-19)36-12-18(24(29)30)20(13-36)35-27(38)39-28(2,3)4;1-27(2,3)37-26(35)32-22-15-33(14-20(22)24(28)29)23-12-9-18-13-19(10-11-21(18)31-23)30-25(34)36-16-17-7-5-4-6-8-17;1-11-2-5-14-19(27)20(33-23(14)28-11)22(32)29-13-4-6-17-12(8-13)3-7-18(30-17)31-9-15(21(24)25)16(26)10-31;1-19(2,3)27-18(26)24-15-10-25(9-13(15)17(20)21)16-7-4-11-8-12(22)5-6-14(11)23-16;19-18(20,21)29(25,26)28-16-9-6-13-10-14(7-8-15(13)23-16)22-17(24)27-11-12-4-2-1-3-5-12;1-10(2,3)16-9(15)14-7-5-13-4-6(7)8(11)12;1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4/h5-6,8,10,16,18,20,24H,7,9,11-13,31H2,1-4H3,(H,33,37)(H,35,38);4-9,12,19-20,22,24H,10-11,13-16H2,1-3H3,(H,30,34)(H,32,35);2-3,5,7,13,15-16,21H,4,6,8-10,26-27H2,1H3,(H,29,32);4,7,12-13,15,17H,5-6,8-10,22H2,1-3H3,(H,24,26);1-6,9,14H,7-8,10-11H2,(H,22,24);6-8,13H,4-5H2,1-3H3,(H,14,15);2-3H,10H2,1H3,(H,12,13)/t16-,18+,20+;19-,20+,22+;13-,15+,16+;12-,13+,15+;14-;6-,7-;/m000001./s1.
What are the key properties of 3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 2819.20 g/mol, XLogP of 20.66, 26 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(6S)-2-[(3S,4R)-3-amino-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl N-[(6S)-2-[(3R,4S)-3-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4R)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158699491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).