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

C29H35F2N5O3 — CID 156892921

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

N-(4-tert-butylphenyl)-N-[1-(4-cyano-3-pyridinyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 156892921) has the molecular formula C29H35F2N5O3 and a molecular weight of 539.63 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[1-(4-cyano-3-pyridinyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[1-(4-cyano-3-pyridinyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 156892921
• Molecular Formula: C29H35F2N5O3
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.27
• IUPAC Name: N-(4-tert-butylphenyl)-N-[1-(4-cyano-3-pyridinyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2)C(C(=O)NC2CCC(F)(F)CC2)c2cnccc2C#N)cc1
• InChI: InChI=1S/C29H35F2N5O3/c1-28(2,3)19-4-6-21(7-5-19)36(27(39)24-14-22(37)16-34-24)25(23-17-33-13-10-18(23)15-32)26(38)35-20-8-11-29(30,31)12-9-20/h4-7,10,13,17,20,22,24-25,34,37H,8-9,11-12,14,16H2,1-3H3,(H,35,38)
• InChIKey: LQAMQUPPAYLEBK-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 118.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-tert-butylphenyl)-N-[1-(4-cyano-3-pyridinyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 156892921) is N-(4-tert-butylphenyl)-N-[1-(4-cyano-3-pyridinyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for N-(4-tert-butylphenyl)-N-[1-(4-cyano-3-pyridinyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2)C(C(=O)NC2CCC(F)(F)CC2)c2cnccc2C#N)cc1.

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

The InChIKey is LQAMQUPPAYLEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O3/c1-28(2,3)19-4-6-21(7-5-19)36(27(39)24-14-22(37)16-34-24)25(23-17-33-13-10-18(23)15-32)26(38)35-20-8-11-29(30,31)12-9-20/h4-7,10,13,17,20,22,24-25,34,37H,8-9,11-12,14,16H2,1-3H3,(H,35,38).

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

N-(4-tert-butylphenyl)-N-[1-(4-cyano-3-pyridinyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[1-(4-cyano-3-pyridinyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156892921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).