8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide

C26H23F2N5O2 — CID 70853145

IUPAC8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide
SMILESO=C(Nc1ccnc(CN2CCCC2)n1)c1ccc2cccc(-c3cccc(OC(F)F)c3)c2n1
InChIInChI=1S/C26H23F2N5O2/c27-26(28)35-19-7-3-6-18(15-19)20-8-4-5-17-9-10-21(30-24(17)20)25(34)32-22-11-12-29-23(31-22)16-33-13-1-2-14-33/h3-12,15,26H,1-2,13-14,16H2,(H,29,31,32,34)
InChIKeyRXIIUPRRWPKCCD-UHFFFAOYSA-N
MW475.50 g/mol
LogP5.14
Rot. Bonds7

About 8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide

8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide (PubChem CID 70853145) has the molecular formula C26H23F2N5O2 and a molecular weight of 475.50 g/mol. Its IUPAC name is 8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide
PubChem CID70853145
Molecular FormulaC26H23F2N5O2
Molecular Weight475.50 g/mol
Exact Mass475.18
IUPAC Name8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide
SMILESO=C(Nc1ccnc(CN2CCCC2)n1)c1ccc2cccc(-c3cccc(OC(F)F)c3)c2n1
InChIInChI=1S/C26H23F2N5O2/c27-26(28)35-19-7-3-6-18(15-19)20-8-4-5-17-9-10-21(30-24(17)20)25(34)32-22-11-12-29-23(31-22)16-33-13-1-2-14-33/h3-12,15,26H,1-2,13-14,16H2,(H,29,31,32,34)
InChIKeyRXIIUPRRWPKCCD-UHFFFAOYSA-N
XLogP5.14
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide?
The IUPAC name of 8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide (CID 70853145) is 8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide.
What is the SMILES notation for 8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide?
The canonical SMILES for 8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide is O=C(Nc1ccnc(CN2CCCC2)n1)c1ccc2cccc(-c3cccc(OC(F)F)c3)c2n1.
What is the InChIKey of 8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide?
The InChIKey is RXIIUPRRWPKCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O2/c27-26(28)35-19-7-3-6-18(15-19)20-8-4-5-17-9-10-21(30-24(17)20)25(34)32-22-11-12-29-23(31-22)16-33-13-1-2-14-33/h3-12,15,26H,1-2,13-14,16H2,(H,29,31,32,34).
What are the key properties of 8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide?
8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide has a molecular weight of 475.50 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide is sourced from PubChem (CID 70853145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).