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

C28H23F3N6O3 — CID 123476112

IUPAC1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cncc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2)c1
InChIInChI=1S/C28H23F3N6O3/c29-19-11-21(16-33-15-19)36(25(18-4-2-1-3-5-18)26(39)35-20-12-28(30,31)13-20)27(40)22-6-7-24(38)37(22)23-10-17(14-32)8-9-34-23/h1-5,8-11,15-16,20,22,25H,6-7,12-13H2,(H,35,39)
InChIKeyBKWVETAXXJILAU-UHFFFAOYSA-N
MW548.53 g/mol
LogP3.67
Rot. Bonds7

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

1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 123476112) has the molecular formula C28H23F3N6O3 and a molecular weight of 548.53 g/mol. Its IUPAC name is 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID123476112
Molecular FormulaC28H23F3N6O3
Molecular Weight548.53 g/mol
Exact Mass548.18
IUPAC Name1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cncc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2)c1
InChIInChI=1S/C28H23F3N6O3/c29-19-11-21(16-33-15-19)36(25(18-4-2-1-3-5-18)26(39)35-20-12-28(30,31)13-20)27(40)22-6-7-24(38)37(22)23-10-17(14-32)8-9-34-23/h1-5,8-11,15-16,20,22,25H,6-7,12-13H2,(H,35,39)
InChIKeyBKWVETAXXJILAU-UHFFFAOYSA-N
XLogP3.67
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide (CID 123476112) is 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(5-fluoro-3-pyridinyl)-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-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cncc(F)c2)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-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is BKWVETAXXJILAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O3/c29-19-11-21(16-33-15-19)36(25(18-4-2-1-3-5-18)26(39)35-20-12-28(30,31)13-20)27(40)22-6-7-24(38)37(22)23-10-17(14-32)8-9-34-23/h1-5,8-11,15-16,20,22,25H,6-7,12-13H2,(H,35,39).
What are the key properties of 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 548.53 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 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-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 123476112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).