N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide

C32H25FN6O3 — CID 44529279

IUPACN-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1
InChIInChI=1S/C32H25FN6O3/c1-41-26-13-7-14-27(42-2)29(26)31(40)35-22-10-5-8-20(18-22)30-28(25-12-3-4-17-39(25)38-30)24-15-16-34-32(37-24)36-23-11-6-9-21(33)19-23/h3-19H,1-2H3,(H,35,40)(H,34,36,37)
InChIKeyHIYKDNXWYHDRBS-UHFFFAOYSA-N
MW560.59 g/mol
LogP6.61
Rot. Bonds8

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

N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide (PubChem CID 44529279) has the molecular formula C32H25FN6O3 and a molecular weight of 560.59 g/mol. Its IUPAC name is N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide
PubChem CID44529279
Molecular FormulaC32H25FN6O3
Molecular Weight560.59 g/mol
Exact Mass560.20
IUPAC NameN-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1
InChIInChI=1S/C32H25FN6O3/c1-41-26-13-7-14-27(42-2)29(26)31(40)35-22-10-5-8-20(18-22)30-28(25-12-3-4-17-39(25)38-30)24-15-16-34-32(37-24)36-23-11-6-9-21(33)19-23/h3-19H,1-2H3,(H,35,40)(H,34,36,37)
InChIKeyHIYKDNXWYHDRBS-UHFFFAOYSA-N
XLogP6.61
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.59
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide (CID 44529279) is N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(F)c3)n2)c1.
What is the InChIKey of N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide?
The InChIKey is HIYKDNXWYHDRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN6O3/c1-41-26-13-7-14-27(42-2)29(26)31(40)35-22-10-5-8-20(18-22)30-28(25-12-3-4-17-39(25)38-30)24-15-16-34-32(37-24)36-23-11-6-9-21(33)19-23/h3-19H,1-2H3,(H,35,40)(H,34,36,37).
What are the key properties of N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide?
N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide has a molecular weight of 560.59 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 44529279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).