(2S,4R)-N-[[2-[4-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(1-fluorocyclopropanecarbonyl)imino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C54H64F3N11O7S — CID 163899636

About (2S,4R)-N-[[2-[4-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(1-fluorocyclopropanecarbonyl)imino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[4-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(1-fluorocyclopropanecarbonyl)imino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163899636) has the molecular formula C54H64F3N11O7S and a molecular weight of 1068.24 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[4-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(1-fluorocyclopropanecarbonyl)imino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-[4-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(1-fluorocyclopropanecarbonyl)imino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 163899636
• Molecular Formula: C54H64F3N11O7S
• Molecular Weight: 1068.24 g/mol
• Exact Mass: 1067.47
• IUPAC Name: (2S,4R)-N-[[2-[4-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(1-fluorocyclopropanecarbonyl)imino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)/C(=N/C(=O)C2(F)CC2)C(C)(C)C)c(OCCCCNC(=O)CCC(=O)N2CCC(c3cc(Nc4cc(C#N)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)c1
• InChI: InChI=1S/C54H64F3N11O7S/c1-33-47(76-32-62-33)36-7-8-37(29-61-49(72)40-27-39(69)30-68(40)50(73)48(52(2,3)4)65-51(74)53(55)14-15-53)41(24-36)75-22-6-5-17-60-45(70)9-10-46(71)66-19-12-35(13-20-66)38-25-43(63-42-23-34(28-58)11-18-59-42)64-44(26-38)67-21-16-54(56,57)31-67/h7-8,11,18,23-26,32,35,39-40,69H,5-6,9-10,12-17,19-22,27,29-31H2,1-4H3,(H,60,70)(H,61,72)(H,59,63,64)/b65-48-/t39-,40+/m1/s1
• InChIKey: QIRNXVPODJBJMV-AJLZNXEVSA-N
• XLogP: 6.92
• TPSA: 235.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.24
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[4-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(1-fluorocyclopropanecarbonyl)imino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-[4-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(1-fluorocyclopropanecarbonyl)imino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 163899636) is (2S,4R)-N-[[2-[4-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(1-fluorocyclopropanecarbonyl)imino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-[4-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(1-fluorocyclopropanecarbonyl)imino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-[4-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(1-fluorocyclopropanecarbonyl)imino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)/C(=N/C(=O)C2(F)CC2)C(C)(C)C)c(OCCCCNC(=O)CCC(=O)N2CCC(c3cc(Nc4cc(C#N)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)c1.

What is the InChIKey of (2S,4R)-N-[[2-[4-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(1-fluorocyclopropanecarbonyl)imino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is QIRNXVPODJBJMV-AJLZNXEVSA-N. The full InChI is InChI=1S/C54H64F3N11O7S/c1-33-47(76-32-62-33)36-7-8-37(29-61-49(72)40-27-39(69)30-68(40)50(73)48(52(2,3)4)65-51(74)53(55)14-15-53)41(24-36)75-22-6-5-17-60-45(70)9-10-46(71)66-19-12-35(13-20-66)38-25-43(63-42-23-34(28-58)11-18-59-42)64-44(26-38)67-21-16-54(56,57)31-67/h7-8,11,18,23-26,32,35,39-40,69H,5-6,9-10,12-17,19-22,27,29-31H2,1-4H3,(H,60,70)(H,61,72)(H,59,63,64)/b65-48-/t39-,40+/m1/s1.

What are the key properties of (2S,4R)-N-[[2-[4-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(1-fluorocyclopropanecarbonyl)imino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-[4-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(1-fluorocyclopropanecarbonyl)imino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1068.24 g/mol, XLogP of 6.92, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[4-[[4-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-4-oxobutanoyl]amino]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(1-fluorocyclopropanecarbonyl)imino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163899636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).