N-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide

C25H27F3N6O2 — CID 176964978

IUPACN-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESO=C(NCC(F)F)c1ccc(N2CCN([C@@H]3CC[C@@H](c4nc5ccc(F)cc5c(=O)[nH]4)C3)CC2)cn1
InChIInChI=1S/C25H27F3N6O2/c26-16-2-5-20-19(12-16)24(35)32-23(31-20)15-1-3-17(11-15)33-7-9-34(10-8-33)18-4-6-21(29-13-18)25(36)30-14-22(27)28/h2,4-6,12-13,15,17,22H,1,3,7-11,14H2,(H,30,36)(H,31,32,35)/t15-,17-/m1/s1
InChIKeyXBSFMRBFHDIPPJ-NVXWUHKLSA-N
MW500.53 g/mol
LogP2.91
Rot. Bonds6

About N-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide

N-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 176964978) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID176964978
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC NameN-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESO=C(NCC(F)F)c1ccc(N2CCN([C@@H]3CC[C@@H](c4nc5ccc(F)cc5c(=O)[nH]4)C3)CC2)cn1
InChIInChI=1S/C25H27F3N6O2/c26-16-2-5-20-19(12-16)24(35)32-23(31-20)15-1-3-17(11-15)33-7-9-34(10-8-33)18-4-6-21(29-13-18)25(36)30-14-22(27)28/h2,4-6,12-13,15,17,22H,1,3,7-11,14H2,(H,30,36)(H,31,32,35)/t15-,17-/m1/s1
InChIKeyXBSFMRBFHDIPPJ-NVXWUHKLSA-N
XLogP2.91
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide (CID 176964978) is N-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide is O=C(NCC(F)F)c1ccc(N2CCN([C@@H]3CC[C@@H](c4nc5ccc(F)cc5c(=O)[nH]4)C3)CC2)cn1.
What is the InChIKey of N-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is XBSFMRBFHDIPPJ-NVXWUHKLSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c26-16-2-5-20-19(12-16)24(35)32-23(31-20)15-1-3-17(11-15)33-7-9-34(10-8-33)18-4-6-21(29-13-18)25(36)30-14-22(27)28/h2,4-6,12-13,15,17,22H,1,3,7-11,14H2,(H,30,36)(H,31,32,35)/t15-,17-/m1/s1.
What are the key properties of N-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide?
N-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 176964978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).