(2S,4R)-1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C49H64F2N10O5S — CID 162747594

About (2S,4R)-1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]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-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 162747594) has the molecular formula C49H64F2N10O5S and a molecular weight of 943.18 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]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-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 162747594
• Molecular Formula: C49H64F2N10O5S
• Molecular Weight: 943.18 g/mol
• Exact Mass: 942.47
• IUPAC Name: (2S,4R)-1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]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(NC(=O)CCCCCCC(=O)N2CCC(c3cc(Nc4cnccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H64F2N10O5S/c1-31(33-12-14-35(15-13-33)44-32(2)54-30-67-44)55-46(65)38-26-37(62)28-61(38)47(66)45(48(3,4)5)58-42(63)10-8-6-7-9-11-43(64)59-21-16-34(17-22-59)36-24-39(56-40-27-52-19-20-53-40)57-41(25-36)60-23-18-49(50,51)29-60/h12-15,19-20,24-25,27,30-31,34,37-38,45,62H,6-11,16-18,21-23,26,28-29H2,1-5H3,(H,55,65)(H,58,63)(H,53,56,57)/t31-,37+,38-,45?/m0/s1
• InChIKey: DEMSWDHZGVCMLG-LWCOKGNTSA-N
• XLogP: 7.31
• TPSA: 185.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.18
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]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-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 162747594) is (2S,4R)-1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]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-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]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-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]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(NC(=O)CCCCCCC(=O)N2CCC(c3cc(Nc4cnccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]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 DEMSWDHZGVCMLG-LWCOKGNTSA-N. The full InChI is InChI=1S/C49H64F2N10O5S/c1-31(33-12-14-35(15-13-33)44-32(2)54-30-67-44)55-46(65)38-26-37(62)28-61(38)47(66)45(48(3,4)5)58-42(63)10-8-6-7-9-11-43(64)59-21-16-34(17-22-59)36-24-39(56-40-27-52-19-20-53-40)57-41(25-36)60-23-18-49(50,51)29-60/h12-15,19-20,24-25,27,30-31,34,37-38,45,62H,6-11,16-18,21-23,26,28-29H2,1-5H3,(H,55,65)(H,58,63)(H,53,56,57)/t31-,37+,38-,45?/m0/s1.

What are the key properties of (2S,4R)-1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]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-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]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 943.18 g/mol, XLogP of 7.31, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]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 162747594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).