N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide

C31H23ClFN7O3S — CID 170699209

IUPACN-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)cn2)cc1F
InChIInChI=1S/C31H23ClFN7O3S/c1-2-29(41)37-27-13-12-20(14-26(27)33)17-39-18-21(15-35-39)36-31-34-16-25(32)30(38-31)24-19-40(28-11-7-6-10-23(24)28)44(42,43)22-8-4-3-5-9-22/h2-16,18-19H,1,17H2,(H,37,41)(H,34,36,38)
InChIKeyZEOGBOWQFKWQJC-UHFFFAOYSA-N
MW628.09 g/mol
LogP6.24
Rot. Bonds9

About N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide

N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide (PubChem CID 170699209) has the molecular formula C31H23ClFN7O3S and a molecular weight of 628.09 g/mol. Its IUPAC name is N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide
PubChem CID170699209
Molecular FormulaC31H23ClFN7O3S
Molecular Weight628.09 g/mol
Exact Mass627.13
IUPAC NameN-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)cn2)cc1F
InChIInChI=1S/C31H23ClFN7O3S/c1-2-29(41)37-27-13-12-20(14-26(27)33)17-39-18-21(15-35-39)36-31-34-16-25(32)30(38-31)24-19-40(28-11-7-6-10-23(24)28)44(42,43)22-8-4-3-5-9-22/h2-16,18-19H,1,17H2,(H,37,41)(H,34,36,38)
InChIKeyZEOGBOWQFKWQJC-UHFFFAOYSA-N
XLogP6.24
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.09
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-Chlorophenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole
CID 155535934
N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine
CID 163288442
N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]prop-2-enamide
CID 163288457
(E)-N-(4-(N-(3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)sulfamoyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 90102417
N-[6-(2-chloro-4-fluorophenyl)-3-(1-methylindazol-5-yl)imidazo[1,2-a]pyridin-8-yl]methanesulfonamide
CID 177643944
5-chloro-N-[2,4-difluoro-3-[1-(1-methylpyrazol-3-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methylpyridine-3-sulfonamide
CID 164594732
6-[[1-(3-amino-2-pyridyl)pyrazol-4-yl]sulfonylamino]-N-(3-chloro-4-fluoro-phenyl)-2-methyl-indazole-3-carboxamide
CID 172053943
6-[[1-(2-aminopyrimidin-4-yl)pyrazol-3-yl]sulfonylamino]-N-(3-chloro-4-fluoro-phenyl)-2-methyl-indazole-3-carboxamide
CID 172053946
N-(3-chloro-4-fluoro-phenyl)-6-[[1-[6-(dimethylamino)-3-pyridyl]pyrazol-4-yl]sulfonylamino]-2-methyl-indazole-3-carboxamide
CID 172053994
N-(3-chloro-4-fluoro-phenyl)-2-methyl-6-[(1-pyrimidin-4-ylpyrazol-4-yl)sulfonylamino]indazole-3-carboxamide
CID 172053996
N-(3-chloro-4-fluoro-phenyl)-2-methyl-6-[(1-pyrimidin-2-ylpyrazol-3-yl)sulfonylamino]indazole-3-carboxamide
CID 172054028
N-(3-chloro-4-fluoro-phenyl)-6-[[1-(2-chloropyrimidin-4-yl)pyrazol-4-yl]sulfonylamino]-2-methyl-indazole-3-carboxamide
CID 172054029

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide (CID 170699209) is N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)cn2)cc1F.
What is the InChIKey of N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide?
The InChIKey is ZEOGBOWQFKWQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClFN7O3S/c1-2-29(41)37-27-13-12-20(14-26(27)33)17-39-18-21(15-35-39)36-31-34-16-25(32)30(38-31)24-19-40(28-11-7-6-10-23(24)28)44(42,43)22-8-4-3-5-9-22/h2-16,18-19H,1,17H2,(H,37,41)(H,34,36,38).
What are the key properties of N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide?
N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide has a molecular weight of 628.09 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 170699209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).