3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide

C23H24F3N5OS — CID 164558131

IUPAC3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide
SMILESCSNc1cccc(C(=O)NC2CCC=C(Nc3cccc4nc(C(F)(F)F)cn34)CC2)c1
InChIInChI=1S/C23H24F3N5OS/c1-33-30-18-8-2-5-15(13-18)22(32)28-17-7-3-6-16(11-12-17)27-20-9-4-10-21-29-19(14-31(20)21)23(24,25)26/h2,4-6,8-10,13-14,17,27,30H,3,7,11-12H2,1H3,(H,28,32)
InChIKeyIYQMBPJJFFCDLF-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.71
Rot. Bonds6

About 3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide

3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide (PubChem CID 164558131) has the molecular formula C23H24F3N5OS and a molecular weight of 475.54 g/mol. Its IUPAC name is 3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide.

Molecular Properties

Compound Name3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide
PubChem CID164558131
Molecular FormulaC23H24F3N5OS
Molecular Weight475.54 g/mol
Exact Mass475.17
IUPAC Name3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide
SMILESCSNc1cccc(C(=O)NC2CCC=C(Nc3cccc4nc(C(F)(F)F)cn34)CC2)c1
InChIInChI=1S/C23H24F3N5OS/c1-33-30-18-8-2-5-15(13-18)22(32)28-17-7-3-6-16(11-12-17)27-20-9-4-10-21-29-19(14-31(20)21)23(24,25)26/h2,4-6,8-10,13-14,17,27,30H,3,7,11-12H2,1H3,(H,28,32)
InChIKeyIYQMBPJJFFCDLF-UHFFFAOYSA-N
XLogP5.71
TPSA70.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(prop-1-en-2-ylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]pyridine-4-carboxamide
CID 164558149
3-[2,2-difluoroethyl(methyl)amino]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]benzamide
CID 164558091
2-acetamido-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]pyridine-4-carboxamide
CID 164558229
2-(propan-2-ylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]pyridine-4-carboxamide
CID 164558337
N-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide
CID 175622466
2-(ethylamino)-N-[(1R,4S)-4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cycloheptyl]pyridine-4-carboxamide
CID 177065630
N-(4-methylcyclohex-3-en-1-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-amine
CID 164558188
4-(3,3-difluoropropylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]benzamide
CID 166009130
methyl 1-ethyl-5-[[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]carbamoyl]pyrrole-3-carboxylate
CID 168782772
2-chloro-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]benzamide
CID 164558189
N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 164558237
3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
CID 163399498

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide?
The IUPAC name of 3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide (CID 164558131) is 3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide.
What is the SMILES notation for 3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide?
The canonical SMILES for 3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide is CSNc1cccc(C(=O)NC2CCC=C(Nc3cccc4nc(C(F)(F)F)cn34)CC2)c1.
What is the InChIKey of 3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide?
The InChIKey is IYQMBPJJFFCDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5OS/c1-33-30-18-8-2-5-15(13-18)22(32)28-17-7-3-6-16(11-12-17)27-20-9-4-10-21-29-19(14-31(20)21)23(24,25)26/h2,4-6,8-10,13-14,17,27,30H,3,7,11-12H2,1H3,(H,28,32).
What are the key properties of 3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide?
3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide has a molecular weight of 475.54 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylamino)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohept-4-en-1-yl]benzamide is sourced from PubChem (CID 164558131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).