(2S,4R)-1-[(2S)-2-[[(1S,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C49H58F2N10O5S — CID 162747719

About (2S,4R)-1-[(2S)-2-[[(1S,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[(1S,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 162747719) has the molecular formula C49H58F2N10O5S and a molecular weight of 937.13 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(1S,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[(1S,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 162747719
• Molecular Formula: C49H58F2N10O5S
• Molecular Weight: 937.13 g/mol
• Exact Mass: 936.43
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[(1S,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H]2CC[C@H]2C(=O)N2CCC(c3cc(Nc4cc(C#N)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H58F2N10O5S/c1-28(31-6-8-33(9-7-31)42-29(2)54-27-67-42)55-45(64)38-23-35(62)25-61(38)47(66)43(48(3,4)5)58-44(63)36-10-11-37(36)46(65)59-17-13-32(14-18-59)34-21-40(56-39-20-30(24-52)12-16-53-39)57-41(22-34)60-19-15-49(50,51)26-60/h6-9,12,16,20-22,27-28,32,35-38,43,62H,10-11,13-15,17-19,23,25-26H2,1-5H3,(H,55,64)(H,58,63)(H,53,56,57)/t28-,35+,36-,37+,38-,43+/m0/s1
• InChIKey: NHCOYLUJEKFPGB-LNAYHHQBSA-N
• XLogP: 6.47
• TPSA: 196.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.13
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(1S,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[(1S,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 162747719) is (2S,4R)-1-[(2S)-2-[[(1S,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(1S,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(1S,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H]2CC[C@H]2C(=O)N2CCC(c3cc(Nc4cc(C#N)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(1S,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is NHCOYLUJEKFPGB-LNAYHHQBSA-N. The full InChI is InChI=1S/C49H58F2N10O5S/c1-28(31-6-8-33(9-7-31)42-29(2)54-27-67-42)55-45(64)38-23-35(62)25-61(38)47(66)43(48(3,4)5)58-44(63)36-10-11-37(36)46(65)59-17-13-32(14-18-59)34-21-40(56-39-20-30(24-52)12-16-53-39)57-41(22-34)60-19-15-49(50,51)26-60/h6-9,12,16,20-22,27-28,32,35-38,43,62H,10-11,13-15,17-19,23,25-26H2,1-5H3,(H,55,64)(H,58,63)(H,53,56,57)/t28-,35+,36-,37+,38-,43+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[(1S,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[(1S,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 937.13 g/mol, XLogP of 6.47, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[(1S,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162747719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).