1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide

C29H23F4N5O3 — CID 71656946

About 1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide

1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 71656946) has the molecular formula C29H23F4N5O3 and a molecular weight of 565.53 g/mol. Its IUPAC name is 1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 71656946
• Molecular Formula: C29H23F4N5O3
• Molecular Weight: 565.53 g/mol
• Exact Mass: 565.17
• IUPAC Name: 1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: N#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2)c1
• InChI: InChI=1S/C29H23F4N5O3/c30-19-11-20(31)13-22(12-19)37(26(18-4-2-1-3-5-18)27(40)36-21-14-29(32,33)15-21)28(41)23-6-7-25(39)38(23)24-10-17(16-34)8-9-35-24/h1-5,8-13,21,23,26H,6-7,14-15H2,(H,36,40)/t23?,26-/m0/s1
• InChIKey: GSVHDCFGWNYGKB-NASUQTAISA-N
• XLogP: 4.42
• TPSA: 106.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of 1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 71656946) is 1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for 1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2)c1.

What is the InChIKey of 1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The InChIKey is GSVHDCFGWNYGKB-NASUQTAISA-N. The full InChI is InChI=1S/C29H23F4N5O3/c30-19-11-20(31)13-22(12-19)37(26(18-4-2-1-3-5-18)27(40)36-21-14-29(32,33)15-21)28(41)23-6-7-25(39)38(23)24-10-17(16-34)8-9-35-24/h1-5,8-13,21,23,26H,6-7,14-15H2,(H,36,40)/t23?,26-/m0/s1.

What are the key properties of 1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?

1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 565.53 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 71656946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).