N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

C29H37F2N7O3 — CID 166041076

About N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166041076) has the molecular formula C29H37F2N7O3 and a molecular weight of 569.66 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 166041076
• Molecular Formula: C29H37F2N7O3
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.29
• IUPAC Name: N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2C#N)C(C(=O)NC2CCC(F)(F)CC2)c2nncn2C2CC2)cc1
• InChI: InChI=1S/C29H37F2N7O3/c1-28(2,3)18-4-6-21(7-5-18)38(27(41)23-14-22(39)15-36(23)16-32)24(25-35-33-17-37(25)20-8-9-20)26(40)34-19-10-12-29(30,31)13-11-19/h4-7,17,19-20,22-24,39H,8-15H2,1-3H3,(H,34,40)
• InChIKey: JWFLOYIHQDQUGY-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166041076) is N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2C#N)C(C(=O)NC2CCC(F)(F)CC2)c2nncn2C2CC2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is JWFLOYIHQDQUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N7O3/c1-28(2,3)18-4-6-21(7-5-18)38(27(41)23-14-22(39)15-36(23)16-32)24(25-35-33-17-37(25)20-8-9-20)26(40)34-19-10-12-29(30,31)13-11-19/h4-7,17,19-20,22-24,39H,8-15H2,1-3H3,(H,34,40).

What are the key properties of N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 569.66 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166041076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).