N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide

C25H18F4N4O6S — CID 25224682

IUPACN-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESO=C(NS(=O)(=O)C1CC1)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C25H18F4N4O6S/c26-19-7-4-15(33(36)37)10-13(19)12-32-20-8-3-14(25(27,28)29)11-18(20)21(17-2-1-9-30-23(17)34)22(32)24(35)31-40(38,39)16-5-6-16/h1-4,7-11,16H,5-6,12H2,(H,30,34)(H,31,35)
InChIKeyPMWKZNQZCPJCDA-UHFFFAOYSA-N
MW578.50 g/mol
LogP4.33
Rot. Bonds7

About N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide

N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 25224682) has the molecular formula C25H18F4N4O6S and a molecular weight of 578.50 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
PubChem CID25224682
Molecular FormulaC25H18F4N4O6S
Molecular Weight578.50 g/mol
Exact Mass578.09
IUPAC NameN-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESO=C(NS(=O)(=O)C1CC1)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C25H18F4N4O6S/c26-19-7-4-15(33(36)37)10-13(19)12-32-20-8-3-14(25(27,28)29)11-18(20)21(17-2-1-9-30-23(17)34)22(32)24(35)31-40(38,39)16-5-6-16/h1-4,7-11,16H,5-6,12H2,(H,30,34)(H,31,35)
InChIKeyPMWKZNQZCPJCDA-UHFFFAOYSA-N
XLogP4.33
TPSA144.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.50
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(Cyclopropylsulfonyl)-1-(2,5-Difluorobenzyl)-6-Fluoro-5-Methyl-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxamide
CID 56593147
1-[(2-fluoro-5-nitro-phenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25226009
N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitro-phenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25226549
N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitro-phenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25227113
N-(dimethylsulfamoyl)-1-[(2-fluoro-5-nitro-phenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 58132616
N-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
CID 164513400
N-cyclopropylsulfonyl-6-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 156016547
[4-[[[1-[(3-Carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 11814014
5-tert-butyl-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitro-phenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25224500
N-cyclopropylsulfonyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25225632
N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25226007
1-[(2,5-difluorophenyl)methyl]-5-ethyl-N-ethylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25226010

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The IUPAC name of N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (CID 25224682) is N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.
What is the SMILES notation for N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The canonical SMILES for N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is O=C(NS(=O)(=O)C1CC1)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The InChIKey is PMWKZNQZCPJCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O6S/c26-19-7-4-15(33(36)37)10-13(19)12-32-20-8-3-14(25(27,28)29)11-18(20)21(17-2-1-9-30-23(17)34)22(32)24(35)31-40(38,39)16-5-6-16/h1-4,7-11,16H,5-6,12H2,(H,30,34)(H,31,35).
What are the key properties of N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 578.50 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 25224682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).