3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one

C32H23F2N5O4S — CID 161490990

IUPAC3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one
SMILESO=C(CCc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C32H23F2N5O4S/c33-26-11-10-21(18-27(26)34)19-38-17-5-9-24(32(38)41)29(40)12-13-30-35-16-14-28(37-30)25-20-39(31-23(25)8-4-15-36-31)44(42,43)22-6-2-1-3-7-22/h1-11,14-18,20H,12-13,19H2
InChIKeyIXWWPEKONNSODO-UHFFFAOYSA-N
MW611.63 g/mol
LogP5.03
Rot. Bonds9

About 3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one

3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one (PubChem CID 161490990) has the molecular formula C32H23F2N5O4S and a molecular weight of 611.63 g/mol. Its IUPAC name is 3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one
PubChem CID161490990
Molecular FormulaC32H23F2N5O4S
Molecular Weight611.63 g/mol
Exact Mass611.14
IUPAC Name3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one
SMILESO=C(CCc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C32H23F2N5O4S/c33-26-11-10-21(18-27(26)34)19-38-17-5-9-24(32(38)41)29(40)12-13-30-35-16-14-28(37-30)25-20-39(31-23(25)8-4-15-36-31)44(42,43)22-6-2-1-3-7-22/h1-11,14-18,20H,12-13,19H2
InChIKeyIXWWPEKONNSODO-UHFFFAOYSA-N
XLogP5.03
TPSA116.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.63
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one with MolForge

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Related Compounds

(S)-4-((6'-(fluoromethyl)-8'-oxo-7',8'-dihydro-6'H-spiro[cyclohexane-1,9'-pyrazino[1'2':1,5]pyrrolo[2,3-d]pyrimidin]-2'-yl)amino)benzenesulfonamide
CID 162360272
N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-fluorobenzenesulfonamide
CID 49779174
N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 49779177
3-[5-(4,4-Difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide
CID 156810826
(R)-4-((6'-(fluoromethyl)-8'-oxo-7',8'-dihydro-6'H-spiro[cyclohexane-1,9'-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-2'-yl)amino)benzenesulfonamide
CID 162360080
4-[5-(4,4-Difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide
CID 163260892
4-((7'-oxo-7',8'-dihydro-6'H-spiro[cyclohexane-1,9'-pyrrolo[1,5-a:2,3-d']dipyrimidin]-2'-yl)amino)benzenesulfonamide
CID 165172635
4-((6',8'-dimethyl-7'-oxo-7',8'-dihydro-6'H-spiro[cyclohexane-1,9'-pyrrolo[1,5-a:2,3-d']dipyrimidin]-2'-yl)amino)benzenesulfonamide
CID 162360168
4-[1-(4-Fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 137637111
3-(2-Aminopyrimidin-4-yl)-2-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]imidazo[1,2-a]pyridine-7-carboxamide
CID 162773210
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide
CID 10050444
N-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
CID 10145116

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one?
The IUPAC name of 3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one (CID 161490990) is 3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one.
What is the SMILES notation for 3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one?
The canonical SMILES for 3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one is O=C(CCc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one?
The InChIKey is IXWWPEKONNSODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F2N5O4S/c33-26-11-10-21(18-27(26)34)19-38-17-5-9-24(32(38)41)29(40)12-13-30-35-16-14-28(37-30)25-20-39(31-23(25)8-4-15-36-31)44(42,43)22-6-2-1-3-7-22/h1-11,14-18,20H,12-13,19H2.
What are the key properties of 3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one?
3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one has a molecular weight of 611.63 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one is sourced from PubChem (CID 161490990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).