N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

C30H20F2N6O — CID 44528945

IUPACN-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESO=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccccc3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C30H20F2N6O/c31-22-12-7-13-23(32)26(22)29(39)34-21-11-6-8-19(18-21)28-27(25-14-4-5-17-38(25)37-28)24-15-16-33-30(36-24)35-20-9-2-1-3-10-20/h1-18H,(H,34,39)(H,33,35,36)
InChIKeyPOOKHKMBQPJYSF-UHFFFAOYSA-N
MW518.53 g/mol
LogP6.73
Rot. Bonds6

About N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 44528945) has the molecular formula C30H20F2N6O and a molecular weight of 518.53 g/mol. Its IUPAC name is N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
PubChem CID44528945
Molecular FormulaC30H20F2N6O
Molecular Weight518.53 g/mol
Exact Mass518.17
IUPAC NameN-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESO=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccccc3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C30H20F2N6O/c31-22-12-7-13-23(32)26(22)29(39)34-21-11-6-8-19(18-21)28-27(25-14-4-5-17-38(25)37-28)24-15-16-33-30(36-24)35-20-9-2-1-3-10-20/h1-18H,(H,34,39)(H,33,35,36)
InChIKeyPOOKHKMBQPJYSF-UHFFFAOYSA-N
XLogP6.73
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (CID 44528945) is N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccccc3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is POOKHKMBQPJYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F2N6O/c31-22-12-7-13-23(32)26(22)29(39)34-21-11-6-8-19(18-21)28-27(25-14-4-5-17-38(25)37-28)24-15-16-33-30(36-24)35-20-9-2-1-3-10-20/h1-18H,(H,34,39)(H,33,35,36).
What are the key properties of N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 518.53 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 44528945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).