N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide

C30H31FN6O3S — CID 72943988

IUPACN-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3ccc(N4CCOCC4)c(NS(C)(=O)=O)c3)cc12
InChIInChI=1S/C30H31FN6O3S/c1-19-29(20(2)37(34-19)18-21-5-4-6-24(31)13-21)26-17-33-30-25(26)14-23(16-32-30)22-7-8-28(36-9-11-40-12-10-36)27(15-22)35-41(3,38)39/h4-8,13-17,35H,9-12,18H2,1-3H3,(H,32,33)
InChIKeyAFYRZCLAZYTRFZ-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.11
Rot. Bonds7

About N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide

N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide (PubChem CID 72943988) has the molecular formula C30H31FN6O3S and a molecular weight of 574.68 g/mol. Its IUPAC name is N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide
PubChem CID72943988
Molecular FormulaC30H31FN6O3S
Molecular Weight574.68 g/mol
Exact Mass574.22
IUPAC NameN-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3ccc(N4CCOCC4)c(NS(C)(=O)=O)c3)cc12
InChIInChI=1S/C30H31FN6O3S/c1-19-29(20(2)37(34-19)18-21-5-4-6-24(31)13-21)26-17-33-30-25(26)14-23(16-32-30)22-7-8-28(36-9-11-40-12-10-36)27(15-22)35-41(3,38)39/h4-8,13-17,35H,9-12,18H2,1-3H3,(H,32,33)
InChIKeyAFYRZCLAZYTRFZ-UHFFFAOYSA-N
XLogP5.11
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide with MolForge

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
3-(2-benzyl-1H-benzo[d]imidazol-6-yl)-1-((trans)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218685
6-(1H-indol-5-yl)-4-morpholin-4-yl-1-piperidin-4-yl-1H-pyrazolo[3,4-d]pyrimidine
CID 44520824
1-(2,6-difluorophenyl)-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}urea
CID 135428039
1-(2-fluorophenyl)-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}urea
CID 135909512
3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}-1-pyridin-3-ylurea
CID 135909514
US10513523, Example 10
CID 122655975
N-ethyl-6-fluoro-3-(2-methoxypyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146596268
3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146596347
3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146596836
N-ethyl-6-fluoro-3-pyrimidin-5-yl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146597322
2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]propan-2-ol
CID 146597374

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide?
The IUPAC name of N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide (CID 72943988) is N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide is Cc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3ccc(N4CCOCC4)c(NS(C)(=O)=O)c3)cc12.
What is the InChIKey of N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide?
The InChIKey is AFYRZCLAZYTRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3S/c1-19-29(20(2)37(34-19)18-21-5-4-6-24(31)13-21)26-17-33-30-25(26)14-23(16-32-30)22-7-8-28(36-9-11-40-12-10-36)27(15-22)35-41(3,38)39/h4-8,13-17,35H,9-12,18H2,1-3H3,(H,32,33).
What are the key properties of N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide?
N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide has a molecular weight of 574.68 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide is sourced from PubChem (CID 72943988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).