5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate

C101H96Cl6N20O17S — CID 159716859

IUPAC5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)CNC(=O)c1cc2cc(Cl)ncc2[nH]1.CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCSCC1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCOCC1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2cc(Cl)ncc2[nH]1.O=C(O)CNC(=O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C22H23ClN4O3.C21H21ClN4O2S.C19H18ClN3O3.C17H14ClN3O3.C12H12ClN3O3.C10H8ClN3O3/c23-20-12-15-11-18(26-19(15)13-24-20)22(29)27-17(10-14-4-2-1-3-5-14)21(28)25-16-6-8-30-9-7-16;22-19-12-15-11-16(24-18(15)13-23-19)20(27)25-17(10-14-4-2-1-3-5-14)21(28)26-6-8-29-9-7-26;1-2-26-19(25)15(8-12-6-4-3-5-7-12)23-18(24)14-9-13-10-17(20)21-11-16(13)22-14;18-15-8-11-7-12(20-14(11)9-19-15)16(22)21-13(17(23)24)6-10-4-2-1-3-5-10;1-2-19-11(17)6-15-12(18)8-3-7-4-10(13)14-5-9(7)16-8;11-8-2-5-1-6(14-7(5)3-12-8)10(17)13-4-9(15)16/h1-5,11-13,16-17,26H,6-10H2,(H,25,28)(H,27,29);1-5,11-13,17,24H,6-10H2,(H,25,27);3-7,9-11,15,22H,2,8H2,1H3,(H,23,24);1-5,7-9,13,20H,6H2,(H,21,22)(H,23,24);3-5,16H,2,6H2,1H3,(H,15,18);1-3,14H,4H2,(H,13,17)(H,15,16)/t2*17-;15-;13-;;/m0000../s1
InChIKeyMZNRTJPPXTVECK-UBXFBHFTSA-N
MW2106.79 g/mol
LogP14.29
Rot. Bonds29

About 5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate

5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate (PubChem CID 159716859) has the molecular formula C101H96Cl6N20O17S and a molecular weight of 2106.79 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate
PubChem CID159716859
Molecular FormulaC101H96Cl6N20O17S
Molecular Weight2106.79 g/mol
Exact Mass2102.51
IUPAC Name5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)CNC(=O)c1cc2cc(Cl)ncc2[nH]1.CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCSCC1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCOCC1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2cc(Cl)ncc2[nH]1.O=C(O)CNC(=O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C22H23ClN4O3.C21H21ClN4O2S.C19H18ClN3O3.C17H14ClN3O3.C12H12ClN3O3.C10H8ClN3O3/c23-20-12-15-11-18(26-19(15)13-24-20)22(29)27-17(10-14-4-2-1-3-5-14)21(28)25-16-6-8-30-9-7-16;22-19-12-15-11-16(24-18(15)13-23-19)20(27)25-17(10-14-4-2-1-3-5-14)21(28)26-6-8-29-9-7-26;1-2-26-19(25)15(8-12-6-4-3-5-7-12)23-18(24)14-9-13-10-17(20)21-11-16(13)22-14;18-15-8-11-7-12(20-14(11)9-19-15)16(22)21-13(17(23)24)6-10-4-2-1-3-5-10;1-2-19-11(17)6-15-12(18)8-3-7-4-10(13)14-5-9(7)16-8;11-8-2-5-1-6(14-7(5)3-12-8)10(17)13-4-9(15)16/h1-5,11-13,16-17,26H,6-10H2,(H,25,28)(H,27,29);1-5,11-13,17,24H,6-10H2,(H,25,27);3-7,9-11,15,22H,2,8H2,1H3,(H,23,24);1-5,7-9,13,20H,6H2,(H,21,22)(H,23,24);3-5,16H,2,6H2,1H3,(H,15,18);1-3,14H,4H2,(H,13,17)(H,15,16)/t2*17-;15-;13-;;/m0000../s1
InChIKeyMZNRTJPPXTVECK-UBXFBHFTSA-N
XLogP14.29
TPSA532.52 Ų
H-Bond Donors15
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002106.79
LogP ≤ 514.29
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of 5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate (CID 159716859) is 5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for 5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for 5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate is CCOC(=O)CNC(=O)c1cc2cc(Cl)ncc2[nH]1.CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCSCC1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCOCC1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2cc(Cl)ncc2[nH]1.O=C(O)CNC(=O)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of 5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is MZNRTJPPXTVECK-UBXFBHFTSA-N. The full InChI is InChI=1S/C22H23ClN4O3.C21H21ClN4O2S.C19H18ClN3O3.C17H14ClN3O3.C12H12ClN3O3.C10H8ClN3O3/c23-20-12-15-11-18(26-19(15)13-24-20)22(29)27-17(10-14-4-2-1-3-5-14)21(28)25-16-6-8-30-9-7-16;22-19-12-15-11-16(24-18(15)13-23-19)20(27)25-17(10-14-4-2-1-3-5-14)21(28)26-6-8-29-9-7-26;1-2-26-19(25)15(8-12-6-4-3-5-7-12)23-18(24)14-9-13-10-17(20)21-11-16(13)22-14;18-15-8-11-7-12(20-14(11)9-19-15)16(22)21-13(17(23)24)6-10-4-2-1-3-5-10;1-2-19-11(17)6-15-12(18)8-3-7-4-10(13)14-5-9(7)16-8;11-8-2-5-1-6(14-7(5)3-12-8)10(17)13-4-9(15)16/h1-5,11-13,16-17,26H,6-10H2,(H,25,28)(H,27,29);1-5,11-13,17,24H,6-10H2,(H,25,27);3-7,9-11,15,22H,2,8H2,1H3,(H,23,24);1-5,7-9,13,20H,6H2,(H,21,22)(H,23,24);3-5,16H,2,6H2,1H3,(H,15,18);1-3,14H,4H2,(H,13,17)(H,15,16)/t2*17-;15-;13-;;/m0000../s1.
What are the key properties of 5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate?
5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 2106.79 g/mol, XLogP of 14.29, 29 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoic acid;ethyl 2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]acetate;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 159716859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).