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

C33H26F2N6O3S — CID 44529102

IUPAC2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESCC(c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1)S(C)(=O)=O
InChIInChI=1S/C33H26F2N6O3S/c1-20(45(2,43)44)21-8-5-11-24(18-21)38-33-36-16-15-27(39-33)30-28-14-3-4-17-41(28)40-31(30)22-9-6-10-23(19-22)37-32(42)29-25(34)12-7-13-26(29)35/h3-20H,1-2H3,(H,37,42)(H,36,38,39)
InChIKeyBZOSKVYPODPTGI-UHFFFAOYSA-N
MW624.67 g/mol
LogP6.84
Rot. Bonds8

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

2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 44529102) has the molecular formula C33H26F2N6O3S and a molecular weight of 624.67 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
PubChem CID44529102
Molecular FormulaC33H26F2N6O3S
Molecular Weight624.67 g/mol
Exact Mass624.18
IUPAC Name2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESCC(c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1)S(C)(=O)=O
InChIInChI=1S/C33H26F2N6O3S/c1-20(45(2,43)44)21-8-5-11-24(18-21)38-33-36-16-15-27(39-33)30-28-14-3-4-17-41(28)40-31(30)22-9-6-10-23(19-22)37-32(42)29-25(34)12-7-13-26(29)35/h3-20H,1-2H3,(H,37,42)(H,36,38,39)
InChIKeyBZOSKVYPODPTGI-UHFFFAOYSA-N
XLogP6.84
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.67
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 44529102) is 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]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-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is CC(c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1)S(C)(=O)=O.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is BZOSKVYPODPTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N6O3S/c1-20(45(2,43)44)21-8-5-11-24(18-21)38-33-36-16-15-27(39-33)30-28-14-3-4-17-41(28)40-31(30)22-9-6-10-23(19-22)37-32(42)29-25(34)12-7-13-26(29)35/h3-20H,1-2H3,(H,37,42)(H,36,38,39).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 624.67 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44529102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).