2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

C31H19F5N6O — CID 44528946

IUPAC2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C31H19F5N6O/c32-22-10-5-11-23(33)26(22)29(43)38-20-8-3-6-18(16-20)28-27(25-12-1-2-15-42(25)41-28)24-13-14-37-30(40-24)39-21-9-4-7-19(17-21)31(34,35)36/h1-17H,(H,38,43)(H,37,39,40)
InChIKeyMCARORYTLVASND-UHFFFAOYSA-N
MW586.52 g/mol
LogP7.75
Rot. Bonds6

About 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 44528946) has the molecular formula C31H19F5N6O and a molecular weight of 586.52 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
PubChem CID44528946
Molecular FormulaC31H19F5N6O
Molecular Weight586.52 g/mol
Exact Mass586.15
IUPAC Name2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C31H19F5N6O/c32-22-10-5-11-23(33)26(22)29(43)38-20-8-3-6-18(16-20)28-27(25-12-1-2-15-42(25)41-28)24-13-14-37-30(40-24)39-21-9-4-7-19(17-21)31(34,35)36/h1-17H,(H,38,43)(H,37,39,40)
InChIKeyMCARORYTLVASND-UHFFFAOYSA-N
XLogP7.75
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.52
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide 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 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 44528946) is 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is MCARORYTLVASND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F5N6O/c32-22-10-5-11-23(33)26(22)29(43)38-20-8-3-6-18(16-20)28-27(25-12-1-2-15-42(25)41-28)24-13-14-37-30(40-24)39-21-9-4-7-19(17-21)31(34,35)36/h1-17H,(H,38,43)(H,37,39,40).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 586.52 g/mol, XLogP of 7.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44528946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).