1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

C23H22F3N7O3S — CID 77450049

IUPAC1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(NC(=O)c1cc2c(cn1)ncn2CCS(C)(=O)=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C23H22F3N7O3S/c1-14(18-10-29-21(12-28-18)32-16-5-3-15(4-6-16)23(24,25)26)31-22(34)17-9-20-19(11-27-17)30-13-33(20)7-8-37(2,35)36/h3-6,9-14H,7-8H2,1-2H3,(H,29,32)(H,31,34)
InChIKeyHTZFAQLHUILMLD-UHFFFAOYSA-N
MW533.54 g/mol
LogP3.52
Rot. Bonds8

About 1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 77450049) has the molecular formula C23H22F3N7O3S and a molecular weight of 533.54 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
PubChem CID77450049
Molecular FormulaC23H22F3N7O3S
Molecular Weight533.54 g/mol
Exact Mass533.15
IUPAC Name1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(NC(=O)c1cc2c(cn1)ncn2CCS(C)(=O)=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C23H22F3N7O3S/c1-14(18-10-29-21(12-28-18)32-16-5-3-15(4-6-16)23(24,25)26)31-22(34)17-9-20-19(11-27-17)30-13-33(20)7-8-37(2,35)36/h3-6,9-14H,7-8H2,1-2H3,(H,29,32)(H,31,34)
InChIKeyHTZFAQLHUILMLD-UHFFFAOYSA-N
XLogP3.52
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Defactinib
CID 25117126
N-{2-[(4-{Ethyl[3-(ethylamino)pyridin-2-yl]amino}piperidin-1-yl)carbonyl]-1H-indol-5-yl}propane-2-sulfonamide
CID 462970
Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)-
CID 454732
N-{2-[(4-{Ethyl[3-(ethylamino)pyridin-2-yl]amino}piperidin-1-yl)carbonyl]-1H-indol-5-yl}ethanesulfonamide
CID 462969
1-((5-(Trifluoromethylsulfonylamino)-2-indolyl)carbonyl)-4-(3-(isopropylamino)-2-pyridinyl)piperazine
CID 454731
2,6-Difluoro-N-(1h-Imidazo[4,5-B]pyridin-6-Yl)-3-[(Propylsulfonyl)amino]benzamide
CID 44199417
1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid
CID 10479329
2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 11669987
Defactinib hydrochloride
CID 25117347
[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone;methanesulfonic acid
CID 44264004
N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide
CID 52940645
MNK inhibitor 9
CID 127047444

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The IUPAC name of 1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (CID 77450049) is 1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The canonical SMILES for 1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is CC(NC(=O)c1cc2c(cn1)ncn2CCS(C)(=O)=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is HTZFAQLHUILMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O3S/c1-14(18-10-29-21(12-28-18)32-16-5-3-15(4-6-16)23(24,25)26)31-22(34)17-9-20-19(11-27-17)30-13-33(20)7-8-37(2,35)36/h3-6,9-14H,7-8H2,1-2H3,(H,29,32)(H,31,34).
What are the key properties of 1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 533.54 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 77450049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).