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

C31H22F2N6O2 — CID 44528925

IUPAC2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESCOc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1
InChIInChI=1S/C31H22F2N6O2/c1-41-22-10-5-9-21(18-22)36-31-34-15-14-25(37-31)28-26-13-2-3-16-39(26)38-29(28)19-7-4-8-20(17-19)35-30(40)27-23(32)11-6-12-24(27)33/h2-18H,1H3,(H,35,40)(H,34,36,37)
InChIKeyUNTLWHGHCKXMBU-UHFFFAOYSA-N
MW548.55 g/mol
LogP6.74
Rot. Bonds7

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

2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 44528925) has the molecular formula C31H22F2N6O2 and a molecular weight of 548.55 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
PubChem CID44528925
Molecular FormulaC31H22F2N6O2
Molecular Weight548.55 g/mol
Exact Mass548.18
IUPAC Name2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESCOc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1
InChIInChI=1S/C31H22F2N6O2/c1-41-22-10-5-9-21(18-22)36-31-34-15-14-25(37-31)28-26-13-2-3-16-39(26)38-29(28)19-7-4-8-20(17-19)35-30(40)27-23(32)11-6-12-24(27)33/h2-18H,1H3,(H,35,40)(H,34,36,37)
InChIKeyUNTLWHGHCKXMBU-UHFFFAOYSA-N
XLogP6.74
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 44528925) is 2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)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-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is COc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is UNTLWHGHCKXMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N6O2/c1-41-22-10-5-9-21(18-22)36-31-34-15-14-25(37-31)28-26-13-2-3-16-39(26)38-29(28)19-7-4-8-20(17-19)35-30(40)27-23(32)11-6-12-24(27)33/h2-18H,1H3,(H,35,40)(H,34,36,37).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 548.55 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44528925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).