(2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C27H27F7N6O3S — CID 166040341

About (2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

(2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 166040341) has the molecular formula C27H27F7N6O3S and a molecular weight of 648.61 g/mol. Its IUPAC name is (2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 166040341
• Molecular Formula: C27H27F7N6O3S
• Molecular Weight: 648.61 g/mol
• Exact Mass: 648.18
• IUPAC Name: (2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]c1ccncc1[C@H](C(=O)NC1CCC(F)(F)CC1)N(C(=O)[C@H]1C[C@@H](OC)CN1C#N)c1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C27H27F7N6O3S/c1-36-22-9-12-37-14-21(22)24(25(41)38-17-7-10-27(28,29)11-8-17)40(26(42)23-13-19(43-2)15-39(23)16-35)18-3-5-20(6-4-18)44(30,31,32,33)34/h3-6,9,12,14,17,19,23-24H,7-8,10-11,13,15H2,2H3,(H,38,41)/t19-,23-,24-/m1/s1
• InChIKey: GUUGTVZUMNLKOY-CTUHWIOQSA-N
• XLogP: 6.63
• TPSA: 102.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.61
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 166040341) is (2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is [C-]#[N+]c1ccncc1[C@H](C(=O)NC1CCC(F)(F)CC1)N(C(=O)[C@H]1C[C@@H](OC)CN1C#N)c1ccc(S(F)(F)(F)(F)F)cc1.

What is the InChIKey of (2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is GUUGTVZUMNLKOY-CTUHWIOQSA-N. The full InChI is InChI=1S/C27H27F7N6O3S/c1-36-22-9-12-37-14-21(22)24(25(41)38-17-7-10-27(28,29)11-8-17)40(26(42)23-13-19(43-2)15-39(23)16-35)18-3-5-20(6-4-18)44(30,31,32,33)34/h3-6,9,12,14,17,19,23-24H,7-8,10-11,13,15H2,2H3,(H,38,41)/t19-,23-,24-/m1/s1.

What are the key properties of (2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

(2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 648.61 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166040341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).