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

C30H21F2N7O3S — CID 44528947

IUPAC2,6-difluoro-N-[3-[3-[2-(4-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESNS(=O)(=O)c1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1
InChIInChI=1S/C30H21F2N7O3S/c31-22-7-4-8-23(32)26(22)29(40)35-20-6-3-5-18(17-20)28-27(25-9-1-2-16-39(25)38-28)24-14-15-34-30(37-24)36-19-10-12-21(13-11-19)43(33,41)42/h1-17H,(H,35,40)(H2,33,41,42)(H,34,36,37)
InChIKeyIOOQTPMIBHPREO-UHFFFAOYSA-N
MW597.61 g/mol
LogP5.38
Rot. Bonds7

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

2,6-difluoro-N-[3-[3-[2-(4-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 44528947) has the molecular formula C30H21F2N7O3S and a molecular weight of 597.61 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-(4-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-(4-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
PubChem CID44528947
Molecular FormulaC30H21F2N7O3S
Molecular Weight597.61 g/mol
Exact Mass597.14
IUPAC Name2,6-difluoro-N-[3-[3-[2-(4-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESNS(=O)(=O)c1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1
InChIInChI=1S/C30H21F2N7O3S/c31-22-7-4-8-23(32)26(22)29(40)35-20-6-3-5-18(17-20)28-27(25-9-1-2-16-39(25)38-28)24-14-15-34-30(37-24)36-19-10-12-21(13-11-19)43(33,41)42/h1-17H,(H,35,40)(H2,33,41,42)(H,34,36,37)
InChIKeyIOOQTPMIBHPREO-UHFFFAOYSA-N
XLogP5.38
TPSA144.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.61
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-[2-(4-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-(4-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 44528947) is 2,6-difluoro-N-[3-[3-[2-(4-sulfamoylanilino)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-(4-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-(4-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is NS(=O)(=O)c1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-(4-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is IOOQTPMIBHPREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F2N7O3S/c31-22-7-4-8-23(32)26(22)29(40)35-20-6-3-5-18(17-20)28-27(25-9-1-2-16-39(25)38-28)24-14-15-34-30(37-24)36-19-10-12-21(13-11-19)43(33,41)42/h1-17H,(H,35,40)(H2,33,41,42)(H,34,36,37).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-(4-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-(4-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 597.61 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-(4-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44528947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).