N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide

C34H24F3N5O5S — CID 58368807

IUPACN-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide
SMILESCC(=O)N(c1ccc(F)c(C(=O)c2cn(C(C)=O)c3ncc(-c4ccc5c(cnn5C(C)=O)c4)cc23)c1F)S(=O)c1cc(C)ccc1F
InChIInChI=1S/C34H24F3N5O5S/c1-17-5-7-26(35)30(11-17)48(47)42(20(4)45)29-10-8-27(36)31(32(29)37)33(46)25-16-40(18(2)43)34-24(25)13-22(14-38-34)21-6-9-28-23(12-21)15-39-41(28)19(3)44/h5-16H,1-4H3
InChIKeyIEPDBFDHDOOBEQ-UHFFFAOYSA-N
MW671.66 g/mol
LogP6.41
Rot. Bonds6

About N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide

N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide (PubChem CID 58368807) has the molecular formula C34H24F3N5O5S and a molecular weight of 671.66 g/mol. Its IUPAC name is N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide.

Molecular Properties

Compound NameN-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide
PubChem CID58368807
Molecular FormulaC34H24F3N5O5S
Molecular Weight671.66 g/mol
Exact Mass671.15
IUPAC NameN-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide
SMILESCC(=O)N(c1ccc(F)c(C(=O)c2cn(C(C)=O)c3ncc(-c4ccc5c(cnn5C(C)=O)c4)cc23)c1F)S(=O)c1cc(C)ccc1F
InChIInChI=1S/C34H24F3N5O5S/c1-17-5-7-26(35)30(11-17)48(47)42(20(4)45)29-10-8-27(36)31(32(29)37)33(46)25-16-40(18(2)43)34-24(25)13-22(14-38-34)21-6-9-28-23(12-21)15-39-41(28)19(3)44/h5-16H,1-4H3
InChIKeyIEPDBFDHDOOBEQ-UHFFFAOYSA-N
XLogP6.41
TPSA124.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.66
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169551941
5-[2-(cyclopropanecarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide
CID 169551943
N-[1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169551956
N-[1-(4-fluorophenyl)ethyl]-1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169551962
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169551963
N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169551964
5-[2-[(1-fluorocyclopropanecarbonyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide
CID 169551975
5-[2-[(4,4-difluorocyclohexanecarbonyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide
CID 169551977
N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(methylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169552023
N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169551957
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(2-fluoro-3''-(methylsulfonyl) biphenyl-3-yl)pyrrolidine-2-carboxamide
CID 126623345
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(2''-chloro-2-fluoro-5''-sulfamoyl-[1,1''-biphenyl]-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126642908

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide?
The IUPAC name of N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide (CID 58368807) is N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide.
What is the SMILES notation for N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide?
The canonical SMILES for N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide is CC(=O)N(c1ccc(F)c(C(=O)c2cn(C(C)=O)c3ncc(-c4ccc5c(cnn5C(C)=O)c4)cc23)c1F)S(=O)c1cc(C)ccc1F.
What is the InChIKey of N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide?
The InChIKey is IEPDBFDHDOOBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F3N5O5S/c1-17-5-7-26(35)30(11-17)48(47)42(20(4)45)29-10-8-27(36)31(32(29)37)33(46)25-16-40(18(2)43)34-24(25)13-22(14-38-34)21-6-9-28-23(12-21)15-39-41(28)19(3)44/h5-16H,1-4H3.
What are the key properties of N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide?
N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide has a molecular weight of 671.66 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2-fluoro-5-methylphenyl)sulfinylacetamide is sourced from PubChem (CID 58368807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).