(2R,4R)-1-cyano-N-[1-(5-cyclopropyl-1H-pyrazol-4-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C27H31F7N6O3S — CID 166040586

About (2R,4R)-1-cyano-N-[1-(5-cyclopropyl-1H-pyrazol-4-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

(2R,4R)-1-cyano-N-[1-(5-cyclopropyl-1H-pyrazol-4-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 166040586) has the molecular formula C27H31F7N6O3S and a molecular weight of 652.64 g/mol. Its IUPAC name is (2R,4R)-1-cyano-N-[1-(5-cyclopropyl-1H-pyrazol-4-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-cyano-N-[1-(5-cyclopropyl-1H-pyrazol-4-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 166040586
• Molecular Formula: C27H31F7N6O3S
• Molecular Weight: 652.64 g/mol
• Exact Mass: 652.21
• IUPAC Name: (2R,4R)-1-cyano-N-[1-(5-cyclopropyl-1H-pyrazol-4-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: C[C@@]1(O)C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cn[nH]c2C2CC2)N(C#N)C1
• InChI: InChI=1S/C27H31F7N6O3S/c1-26(43)12-21(39(14-26)15-35)25(42)40(18-4-6-19(7-5-18)44(30,31,32,33)34)23(20-13-36-38-22(20)16-2-3-16)24(41)37-17-8-10-27(28,29)11-9-17/h4-7,13,16-17,21,23,43H,2-3,8-12,14H2,1H3,(H,36,38)(H,37,41)/t21-,23?,26-/m1/s1
• InChIKey: PQMDKFPRIRIKRW-XIHZFDFCSA-N
• XLogP: 6.02
• TPSA: 125.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.64
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-cyano-N-[1-(5-cyclopropyl-1H-pyrazol-4-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-1-cyano-N-[1-(5-cyclopropyl-1H-pyrazol-4-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 166040586) is (2R,4R)-1-cyano-N-[1-(5-cyclopropyl-1H-pyrazol-4-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-1-cyano-N-[1-(5-cyclopropyl-1H-pyrazol-4-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-1-cyano-N-[1-(5-cyclopropyl-1H-pyrazol-4-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is C[C@@]1(O)C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cn[nH]c2C2CC2)N(C#N)C1.

What is the InChIKey of (2R,4R)-1-cyano-N-[1-(5-cyclopropyl-1H-pyrazol-4-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is PQMDKFPRIRIKRW-XIHZFDFCSA-N. The full InChI is InChI=1S/C27H31F7N6O3S/c1-26(43)12-21(39(14-26)15-35)25(42)40(18-4-6-19(7-5-18)44(30,31,32,33)34)23(20-13-36-38-22(20)16-2-3-16)24(41)37-17-8-10-27(28,29)11-9-17/h4-7,13,16-17,21,23,43H,2-3,8-12,14H2,1H3,(H,36,38)(H,37,41)/t21-,23?,26-/m1/s1.

What are the key properties of (2R,4R)-1-cyano-N-[1-(5-cyclopropyl-1H-pyrazol-4-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

(2R,4R)-1-cyano-N-[1-(5-cyclopropyl-1H-pyrazol-4-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 652.64 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-cyano-N-[1-(5-cyclopropyl-1H-pyrazol-4-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166040586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).