(2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide

C30H35F4N5O3 — CID 156892930

About (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide

(2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 156892930) has the molecular formula C30H35F4N5O3 and a molecular weight of 589.63 g/mol. Its IUPAC name is (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide
• PubChem CID: 156892930
• Molecular Formula: C30H35F4N5O3
• Molecular Weight: 589.63 g/mol
• Exact Mass: 589.27
• IUPAC Name: (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide
• SMILES: CO[C@@H]1C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2F)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)C1
• InChI: InChI=1S/C30H35F4N5O3/c1-29(2,3)19-5-6-24(23(32)12-19)39(28(41)25-13-22(42-4)16-38(25)17-35)26(18-11-20(31)15-36-14-18)27(40)37-21-7-9-30(33,34)10-8-21/h5-6,11-12,14-15,21-22,25-26H,7-10,13,16H2,1-4H3,(H,37,40)/t22-,25-,26?/m1/s1
• InChIKey: OYWZNUYDOYLRLO-NQXVELOOSA-N
• XLogP: 5.00
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
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)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide (CID 156892930) is (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide is CO[C@@H]1C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2F)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)C1.

What is the InChIKey of (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide?

The InChIKey is OYWZNUYDOYLRLO-NQXVELOOSA-N. The full InChI is InChI=1S/C30H35F4N5O3/c1-29(2,3)19-5-6-24(23(32)12-19)39(28(41)25-13-22(42-4)16-38(25)17-35)26(18-11-20(31)15-36-14-18)27(40)37-21-7-9-30(33,34)10-8-21/h5-6,11-12,14-15,21-22,25-26H,7-10,13,16H2,1-4H3,(H,37,40)/t22-,25-,26?/m1/s1.

What are the key properties of (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide?

(2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 589.63 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156892930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).