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

C33H26F2N6O4S — CID 11527479

IUPAC2,6-difluoro-N-[3-[3-[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESCOc1cc(CS(C)(=O)=O)ccc1Nc1nccc(-c2c(-c3cccc(NC(=O)c4c(F)cccc4F)c3)nn3ccccc23)n1
InChIInChI=1S/C33H26F2N6O4S/c1-45-28-17-20(19-46(2,43)44)12-13-25(28)38-33-36-15-14-26(39-33)30-27-11-3-4-16-41(27)40-31(30)21-7-5-8-22(18-21)37-32(42)29-23(34)9-6-10-24(29)35/h3-18H,19H2,1-2H3,(H,37,42)(H,36,38,39)
InChIKeyVQGMADCNWSFOLU-UHFFFAOYSA-N
MW640.67 g/mol
LogP6.29
Rot. Bonds9

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

2,6-difluoro-N-[3-[3-[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 11527479) has the molecular formula C33H26F2N6O4S and a molecular weight of 640.67 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
PubChem CID11527479
Molecular FormulaC33H26F2N6O4S
Molecular Weight640.67 g/mol
Exact Mass640.17
IUPAC Name2,6-difluoro-N-[3-[3-[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESCOc1cc(CS(C)(=O)=O)ccc1Nc1nccc(-c2c(-c3cccc(NC(=O)c4c(F)cccc4F)c3)nn3ccccc23)n1
InChIInChI=1S/C33H26F2N6O4S/c1-45-28-17-20(19-46(2,43)44)12-13-25(28)38-33-36-15-14-26(39-33)30-27-11-3-4-16-41(27)40-31(30)21-7-5-8-22(18-21)37-32(42)29-23(34)9-6-10-24(29)35/h3-18H,19H2,1-2H3,(H,37,42)(H,36,38,39)
InChIKeyVQGMADCNWSFOLU-UHFFFAOYSA-N
XLogP6.29
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 11527479) is 2,6-difluoro-N-[3-[3-[2-[2-methoxy-4-(methylsulfonylmethyl)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-[2-methoxy-4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is COc1cc(CS(C)(=O)=O)ccc1Nc1nccc(-c2c(-c3cccc(NC(=O)c4c(F)cccc4F)c3)nn3ccccc23)n1.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is VQGMADCNWSFOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N6O4S/c1-45-28-17-20(19-46(2,43)44)12-13-25(28)38-33-36-15-14-26(39-33)30-27-11-3-4-16-41(27)40-31(30)21-7-5-8-22(18-21)37-32(42)29-23(34)9-6-10-24(29)35/h3-18H,19H2,1-2H3,(H,37,42)(H,36,38,39).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 640.67 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 11527479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).