(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide

C77H85F6N17O9 — CID 160508866

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
SMILESCCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccncc1)c1ccccc1.CN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CC1)C(F)(F)F)c1ccncc1.Nc1cc(C[C@H]2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)N2CCCc3ccccc32)ccn1
InChIInChI=1S/C28H32F3N5O3.C27H30N6O3.C22H23F3N6O3/c29-28(30,31)24(19-8-2-1-3-9-19)34-27(39)36-23(20(25(36)37)15-17-12-13-33-22(32)16-17)26(38)35-14-6-10-18-7-4-5-11-21(18)35;1-3-7-22(19-8-5-4-6-9-19)31-27(36)33-24(26(35)32(2)20-11-13-29-14-12-20)21(25(33)34)16-18-10-15-30-23(28)17-18;1-30(14-5-7-27-8-6-14)20(33)17-15(10-12-4-9-28-16(26)11-12)19(32)31(17)21(34)29-18(13-2-3-13)22(23,24)25/h4-5,7,11-13,16,19-20,23-24H,1-3,6,8-10,14-15H2,(H2,32,33)(H,34,39);4-6,8-15,17,21-22,24H,3,7,16H2,1-2H3,(H2,28,30)(H,31,36);4-9,11,13,15,17-18H,2-3,10H2,1H3,(H2,26,28)(H,29,34)/t20-,23+,24+;21-,22-,24+;15-,17+,18+/m111/s1
InChIKeyQSTWFUYJNDTVMR-JSIDOPLNSA-N
MW1506.62 g/mol
LogP9.72
Rot. Bonds19

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide (PubChem CID 160508866) has the molecular formula C77H85F6N17O9 and a molecular weight of 1506.62 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
PubChem CID160508866
Molecular FormulaC77H85F6N17O9
Molecular Weight1506.62 g/mol
Exact Mass1505.66
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
SMILESCCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccncc1)c1ccccc1.CN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CC1)C(F)(F)F)c1ccncc1.Nc1cc(C[C@H]2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)N2CCCc3ccccc32)ccn1
InChIInChI=1S/C28H32F3N5O3.C27H30N6O3.C22H23F3N6O3/c29-28(30,31)24(19-8-2-1-3-9-19)34-27(39)36-23(20(25(36)37)15-17-12-13-33-22(32)16-17)26(38)35-14-6-10-18-7-4-5-11-21(18)35;1-3-7-22(19-8-5-4-6-9-19)31-27(36)33-24(26(35)32(2)20-11-13-29-14-12-20)21(25(33)34)16-18-10-15-30-23(28)17-18;1-30(14-5-7-27-8-6-14)20(33)17-15(10-12-4-9-28-16(26)11-12)19(32)31(17)21(34)29-18(13-2-3-13)22(23,24)25/h4-5,7,11-13,16,19-20,23-24H,1-3,6,8-10,14-15H2,(H2,32,33)(H,34,39);4-6,8-15,17,21-22,24H,3,7,16H2,1-2H3,(H2,28,30)(H,31,36);4-9,11,13,15,17-18H,2-3,10H2,1H3,(H2,26,28)(H,29,34)/t20-,23+,24+;21-,22-,24+;15-,17+,18+/m111/s1
InChIKeyQSTWFUYJNDTVMR-JSIDOPLNSA-N
XLogP9.72
TPSA351.67 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001506.62
LogP ≤ 59.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide (CID 160508866) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide is CCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccncc1)c1ccccc1.CN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CC1)C(F)(F)F)c1ccncc1.Nc1cc(C[C@H]2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)N2CCCc3ccccc32)ccn1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?
The InChIKey is QSTWFUYJNDTVMR-JSIDOPLNSA-N. The full InChI is InChI=1S/C28H32F3N5O3.C27H30N6O3.C22H23F3N6O3/c29-28(30,31)24(19-8-2-1-3-9-19)34-27(39)36-23(20(25(36)37)15-17-12-13-33-22(32)16-17)26(38)35-14-6-10-18-7-4-5-11-21(18)35;1-3-7-22(19-8-5-4-6-9-19)31-27(36)33-24(26(35)32(2)20-11-13-29-14-12-20)21(25(33)34)16-18-10-15-30-23(28)17-18;1-30(14-5-7-27-8-6-14)20(33)17-15(10-12-4-9-28-16(26)11-12)19(32)31(17)21(34)29-18(13-2-3-13)22(23,24)25/h4-5,7,11-13,16,19-20,23-24H,1-3,6,8-10,14-15H2,(H2,32,33)(H,34,39);4-6,8-15,17,21-22,24H,3,7,16H2,1-2H3,(H2,28,30)(H,31,36);4-9,11,13,15,17-18H,2-3,10H2,1H3,(H2,26,28)(H,29,34)/t20-,23+,24+;21-,22-,24+;15-,17+,18+/m111/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide has a molecular weight of 1506.62 g/mol, XLogP of 9.72, 19 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-oxoazetidine-1-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylbutyl]-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide is sourced from PubChem (CID 160508866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).