1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C35H47F3N8O — CID 91241201

IUPAC1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCCN(C(CN1CCN(c2ccccc2C)CC1)Cn1nc(-c2ccc(C(F)(F)F)cc2)c2c1CCN(C(C)=O)C2)N1CCNCC1
InChIInChI=1S/C35H47F3N8O/c1-4-46(44-17-14-39-15-18-44)30(23-41-19-21-42(22-20-41)32-8-6-5-7-26(32)2)24-45-33-13-16-43(27(3)47)25-31(33)34(40-45)28-9-11-29(12-10-28)35(36,37)38/h5-12,30,39H,4,13-25H2,1-3H3
InChIKeyGNKIPSIRHVJZEI-UHFFFAOYSA-N
MW652.81 g/mol
LogP4.11
Rot. Bonds9

About 1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 91241201) has the molecular formula C35H47F3N8O and a molecular weight of 652.81 g/mol. Its IUPAC name is 1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID91241201
Molecular FormulaC35H47F3N8O
Molecular Weight652.81 g/mol
Exact Mass652.38
IUPAC Name1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCCN(C(CN1CCN(c2ccccc2C)CC1)Cn1nc(-c2ccc(C(F)(F)F)cc2)c2c1CCN(C(C)=O)C2)N1CCNCC1
InChIInChI=1S/C35H47F3N8O/c1-4-46(44-17-14-39-15-18-44)30(23-41-19-21-42(22-20-41)32-8-6-5-7-26(32)2)24-45-33-13-16-43(27(3)47)25-31(33)34(40-45)28-9-11-29(12-10-28)35(36,37)38/h5-12,30,39H,4,13-25H2,1-3H3
InChIKeyGNKIPSIRHVJZEI-UHFFFAOYSA-N
XLogP4.11
TPSA63.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.81
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

(R)-2-((S)-1-ethyl-3-methyl-4-(4-(trifluoromethyl)phenethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 46880449
2-(1-ethyl-3-methyl-4-(4-(trifluoromethyl)benzyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 46880451
N-[3-(dimethylamino)propyl]-2-[3-(3-fluorophenyl)indazol-1-yl]acetamide
CID 56837420
N-(2-ethylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 1129684
N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 25389022
1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 25389045
1-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25389043
2-(4-phenyl-1-piperidinyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide dihydrochloride
CID 70715309
N~1~-[(1-ethyl-1H-indazol-3-yl)methyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide
CID 118763646
N-methyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]acetamide
CID 168273653
1-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 40777175
1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40779203

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 91241201) is 1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CCN(C(CN1CCN(c2ccccc2C)CC1)Cn1nc(-c2ccc(C(F)(F)F)cc2)c2c1CCN(C(C)=O)C2)N1CCNCC1.
What is the InChIKey of 1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is GNKIPSIRHVJZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F3N8O/c1-4-46(44-17-14-39-15-18-44)30(23-41-19-21-42(22-20-41)32-8-6-5-7-26(32)2)24-45-33-13-16-43(27(3)47)25-31(33)34(40-45)28-9-11-29(12-10-28)35(36,37)38/h5-12,30,39H,4,13-25H2,1-3H3.
What are the key properties of 1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 652.81 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[ethyl(piperazin-1-yl)amino]-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 91241201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).