1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide

C32H30F3N5O4 — CID 123534123

About 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide

1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 123534123) has the molecular formula C32H30F3N5O4 and a molecular weight of 605.62 g/mol. Its IUPAC name is 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 123534123
• Molecular Formula: C32H30F3N5O4
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.22
• IUPAC Name: 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
• SMILES: CC(C)(O)c1cc(F)cc(N(C(=O)C2CCC(=O)N2c2cc(C#N)ccn2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2)c1
• InChI: InChI=1S/C32H30F3N5O4/c1-31(2,44)21-13-22(33)15-24(14-21)39(28(20-6-4-3-5-7-20)29(42)38-23-16-32(34,35)17-23)30(43)25-8-9-27(41)40(25)26-12-19(18-36)10-11-37-26/h3-7,10-15,23,25,28,44H,8-9,16-17H2,1-2H3,(H,38,42)
• InChIKey: CWFLCBXOMIENMO-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 126.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide (CID 123534123) is 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide is CC(C)(O)c1cc(F)cc(N(C(=O)C2CCC(=O)N2c2cc(C#N)ccn2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2)c1.

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

The InChIKey is CWFLCBXOMIENMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O4/c1-31(2,44)21-13-22(33)15-24(14-21)39(28(20-6-4-3-5-7-20)29(42)38-23-16-32(34,35)17-23)30(43)25-8-9-27(41)40(25)26-12-19(18-36)10-11-37-26/h3-7,10-15,23,25,28,44H,8-9,16-17H2,1-2H3,(H,38,42).

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

1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 605.62 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 123534123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).