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

C49H56F2N10O5S — CID 162747607

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

(2S,4R)-1-[(2R)-2-[[[(1R,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide (PubChem CID 162747607) has the molecular formula C49H56F2N10O5S and a molecular weight of 935.11 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[[[(1R,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[[[(1R,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide
• PubChem CID: 162747607
• Molecular Formula: C49H56F2N10O5S
• Molecular Weight: 935.11 g/mol
• Exact Mass: 934.41
• IUPAC Name: (2S,4R)-1-[(2R)-2-[[[(1R,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide
• SMILES: C=C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CNC(=O)[C@@H]1C[C@H]1C(=O)N1CCC(c2cc(Nc3cc(C#N)ccn3)nc(N3CCC(F)(F)C3)c2)CC1)C(C)(C)C)c1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C49H56F2N10O5S/c1-28(31-6-8-33(9-7-31)43-29(2)55-27-67-43)56-45(64)39-21-35(62)25-61(39)47(66)38(48(3,4)5)24-54-44(63)36-22-37(36)46(65)59-15-11-32(12-16-59)34-19-41(57-40-18-30(23-52)10-14-53-40)58-42(20-34)60-17-13-49(50,51)26-60/h6-10,14,18-20,27,32,35-39,62H,1,11-13,15-17,21-22,24-26H2,2-5H3,(H,54,63)(H,56,64)(H,53,57,58)/t35-,36-,37-,38-,39+/m1/s1
• InChIKey: OQMKTZDUZARRFB-GKFPOLJCSA-N
• XLogP: 6.24
• TPSA: 196.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.11
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2R)-2-[[[(1R,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide (CID 162747607) is (2S,4R)-1-[(2R)-2-[[[(1R,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2R)-2-[[[(1R,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide is C=C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CNC(=O)[C@@H]1C[C@H]1C(=O)N1CCC(c2cc(Nc3cc(C#N)ccn3)nc(N3CCC(F)(F)C3)c2)CC1)C(C)(C)C)c1ccc(-c2scnc2C)cc1.

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

The InChIKey is OQMKTZDUZARRFB-GKFPOLJCSA-N. The full InChI is InChI=1S/C49H56F2N10O5S/c1-28(31-6-8-33(9-7-31)43-29(2)55-27-67-43)56-45(64)39-21-35(62)25-61(39)47(66)38(48(3,4)5)24-54-44(63)36-22-37(36)46(65)59-15-11-32(12-16-59)34-19-41(57-40-18-30(23-52)10-14-53-40)58-42(20-34)60-17-13-49(50,51)26-60/h6-10,14,18-20,27,32,35-39,62H,1,11-13,15-17,21-22,24-26H2,2-5H3,(H,54,63)(H,56,64)(H,53,57,58)/t35-,36-,37-,38-,39+/m1/s1.

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

(2S,4R)-1-[(2R)-2-[[[(1R,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide has a molecular weight of 935.11 g/mol, XLogP of 6.24, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[[[(1R,2R)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162747607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).