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

C33H21F4N5O6S — CID 53261841

IUPACN-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylacetamide
SMILESCC(=O)N(c1ccc(F)c(C(=O)c2cn(C(C)=O)c3ncc(-c4ccc5c(cnn5C(C)=O)c4)cc23)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C33H21F4N5O6S/c1-16(43)40-15-24(23-11-20(13-38-33(23)40)19-4-8-27-21(10-19)14-39-41(27)17(2)44)32(46)30-26(36)7-9-28(31(30)37)42(18(3)45)49(47,48)29-12-22(34)5-6-25(29)35/h4-15H,1-3H3
InChIKeyCOIYXOVLZXENGY-UHFFFAOYSA-N
MW691.62 g/mol
LogP5.90
Rot. Bonds6

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

N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylacetamide (PubChem CID 53261841) has the molecular formula C33H21F4N5O6S and a molecular weight of 691.62 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-(2,5-difluorophenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylacetamide
PubChem CID53261841
Molecular FormulaC33H21F4N5O6S
Molecular Weight691.62 g/mol
Exact Mass691.11
IUPAC NameN-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylacetamide
SMILESCC(=O)N(c1ccc(F)c(C(=O)c2cn(C(C)=O)c3ncc(-c4ccc5c(cnn5C(C)=O)c4)cc23)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C33H21F4N5O6S/c1-16(43)40-15-24(23-11-20(13-38-33(23)40)19-4-8-27-21(10-19)14-39-41(27)17(2)44)32(46)30-26(36)7-9-28(31(30)37)42(18(3)45)49(47,48)29-12-22(34)5-6-25(29)35/h4-15H,1-3H3
InChIKeyCOIYXOVLZXENGY-UHFFFAOYSA-N
XLogP5.90
TPSA141.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.62
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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-(2,5-difluorophenyl)sulfonylacetamide?
The IUPAC name of N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylacetamide (CID 53261841) is N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylacetamide.
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-(2,5-difluorophenyl)sulfonylacetamide?
The canonical SMILES for N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylacetamide is CC(=O)N(c1ccc(F)c(C(=O)c2cn(C(C)=O)c3ncc(-c4ccc5c(cnn5C(C)=O)c4)cc23)c1F)S(=O)(=O)c1cc(F)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-(2,5-difluorophenyl)sulfonylacetamide?
The InChIKey is COIYXOVLZXENGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F4N5O6S/c1-16(43)40-15-24(23-11-20(13-38-33(23)40)19-4-8-27-21(10-19)14-39-41(27)17(2)44)32(46)30-26(36)7-9-28(31(30)37)42(18(3)45)49(47,48)29-12-22(34)5-6-25(29)35/h4-15H,1-3H3.
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-(2,5-difluorophenyl)sulfonylacetamide?
N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-(2,5-difluorophenyl)sulfonylacetamide has a molecular weight of 691.62 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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-(2,5-difluorophenyl)sulfonylacetamide is sourced from PubChem (CID 53261841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).