N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide

C26H21F3N8O2S — CID 166081668

IUPACN-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
SMILESCc1c(F)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4cc5c(n4)CCCN5)nc23)c1F
InChIInChI=1S/C26H21F3N8O2S/c1-14-15(27)4-2-6-21(14)40(38,39)36-18-8-7-16(28)24(23(18)29)34-26-25-19(31-13-32-26)9-10-22(33-25)37-12-20-17(35-37)5-3-11-30-20/h2,4,6-10,12-13,30,36H,3,5,11H2,1H3,(H,31,32,34)
InChIKeyRNLPJPRRFSIIEC-UHFFFAOYSA-N
MW566.57 g/mol
LogP4.84
Rot. Bonds6

About N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide

N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide (PubChem CID 166081668) has the molecular formula C26H21F3N8O2S and a molecular weight of 566.57 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
PubChem CID166081668
Molecular FormulaC26H21F3N8O2S
Molecular Weight566.57 g/mol
Exact Mass566.15
IUPAC NameN-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
SMILESCc1c(F)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4cc5c(n4)CCCN5)nc23)c1F
InChIInChI=1S/C26H21F3N8O2S/c1-14-15(27)4-2-6-21(14)40(38,39)36-18-8-7-16(28)24(23(18)29)34-26-25-19(31-13-32-26)9-10-22(33-25)37-12-20-17(35-37)5-3-11-30-20/h2,4,6-10,12-13,30,36H,3,5,11H2,1H3,(H,31,32,34)
InChIKeyRNLPJPRRFSIIEC-UHFFFAOYSA-N
XLogP4.84
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide (CID 166081668) is N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide is Cc1c(F)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4cc5c(n4)CCCN5)nc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide?
The InChIKey is RNLPJPRRFSIIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N8O2S/c1-14-15(27)4-2-6-21(14)40(38,39)36-18-8-7-16(28)24(23(18)29)34-26-25-19(31-13-32-26)9-10-22(33-25)37-12-20-17(35-37)5-3-11-30-20/h2,4,6-10,12-13,30,36H,3,5,11H2,1H3,(H,31,32,34).
What are the key properties of N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide?
N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide has a molecular weight of 566.57 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 166081668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).