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

C50H59F2N11O3S — CID 162747708

About (2S,4R)-1-[(2S)-2-[[6-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]methyl]-2-pyridinyl]methylamino]-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-[[6-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]methyl]-2-pyridinyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 162747708) has the molecular formula C50H59F2N11O3S and a molecular weight of 932.16 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[6-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]methyl]-2-pyridinyl]methylamino]-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-[[6-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]methyl]-2-pyridinyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 162747708
• Molecular Formula: C50H59F2N11O3S
• Molecular Weight: 932.16 g/mol
• Exact Mass: 931.45
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[6-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]methyl]-2-pyridinyl]methylamino]-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](NCc2cccc(CN3CCC(c4cc(Nc5cc(C#N)ccn5)nc(N5CCC(F)(F)C5)c4)CC3)n2)C(C)(C)C)cc1
• InChI: InChI=1S/C50H59F2N11O3S/c1-31(34-9-11-36(12-10-34)45-32(2)56-30-67-45)57-47(65)41-24-40(64)28-63(41)48(66)46(49(3,4)5)55-26-38-7-6-8-39(58-38)27-61-18-14-35(15-19-61)37-22-43(59-42-21-33(25-53)13-17-54-42)60-44(23-37)62-20-16-50(51,52)29-62/h6-13,17,21-23,30-31,35,40-41,46,55,64H,14-16,18-20,24,26-29H2,1-5H3,(H,57,65)(H,54,59,60)/t31-,40+,41-,46+/m0/s1
• InChIKey: DLBJPGQNAMSMGY-PCYVDLNWSA-N
• XLogP: 7.49
• TPSA: 175.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.16
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[6-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]methyl]-2-pyridinyl]methylamino]-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-[[6-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]methyl]-2-pyridinyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 162747708) is (2S,4R)-1-[(2S)-2-[[6-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]methyl]-2-pyridinyl]methylamino]-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-[[6-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]methyl]-2-pyridinyl]methylamino]-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-[[6-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]methyl]-2-pyridinyl]methylamino]-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](NCc2cccc(CN3CCC(c4cc(Nc5cc(C#N)ccn5)nc(N5CCC(F)(F)C5)c4)CC3)n2)C(C)(C)C)cc1.

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

The InChIKey is DLBJPGQNAMSMGY-PCYVDLNWSA-N. The full InChI is InChI=1S/C50H59F2N11O3S/c1-31(34-9-11-36(12-10-34)45-32(2)56-30-67-45)57-47(65)41-24-40(64)28-63(41)48(66)46(49(3,4)5)55-26-38-7-6-8-39(58-38)27-61-18-14-35(15-19-61)37-22-43(59-42-21-33(25-53)13-17-54-42)60-44(23-37)62-20-16-50(51,52)29-62/h6-13,17,21-23,30-31,35,40-41,46,55,64H,14-16,18-20,24,26-29H2,1-5H3,(H,57,65)(H,54,59,60)/t31-,40+,41-,46+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[6-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]methyl]-2-pyridinyl]methylamino]-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-[[6-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]methyl]-2-pyridinyl]methylamino]-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 932.16 g/mol, XLogP of 7.49, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[6-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]methyl]-2-pyridinyl]methylamino]-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 162747708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).