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

C32H24F2N6O3S — CID 44529174

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzamide
SMILESCS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nn4ccccc34)n2)cc1
InChIInChI=1S/C32H24F2N6O3S/c1-44(42,43)19-20-11-13-23(14-12-20)36-32-35-16-15-26(37-32)28-27-10-2-3-17-40(27)39-29(28)21-6-4-7-22(18-21)31(41)38-30-24(33)8-5-9-25(30)34/h2-18H,19H2,1H3,(H,38,41)(H,35,36,37)
InChIKeyPVGGIVADBWZTGR-UHFFFAOYSA-N
MW610.65 g/mol
LogP6.28
Rot. Bonds8

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

N-(2,6-difluorophenyl)-3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzamide (PubChem CID 44529174) has the molecular formula C32H24F2N6O3S and a molecular weight of 610.65 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzamide
PubChem CID44529174
Molecular FormulaC32H24F2N6O3S
Molecular Weight610.65 g/mol
Exact Mass610.16
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzamide
SMILESCS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nn4ccccc34)n2)cc1
InChIInChI=1S/C32H24F2N6O3S/c1-44(42,43)19-20-11-13-23(14-12-20)36-32-35-16-15-26(37-32)28-27-10-2-3-17-40(27)39-29(28)21-6-4-7-22(18-21)31(41)38-30-24(33)8-5-9-25(30)34/h2-18H,19H2,1H3,(H,38,41)(H,35,36,37)
InChIKeyPVGGIVADBWZTGR-UHFFFAOYSA-N
XLogP6.28
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.65
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzamide (CID 44529174) is N-(2,6-difluorophenyl)-3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzamide is CS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nn4ccccc34)n2)cc1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzamide?
The InChIKey is PVGGIVADBWZTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N6O3S/c1-44(42,43)19-20-11-13-23(14-12-20)36-32-35-16-15-26(37-32)28-27-10-2-3-17-40(27)39-29(28)21-6-4-7-22(18-21)31(41)38-30-24(33)8-5-9-25(30)34/h2-18H,19H2,1H3,(H,38,41)(H,35,36,37).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzamide has a molecular weight of 610.65 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 44529174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).