[(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone

C25H26F3N7O — CID 142445183

IUPAC[(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2n[nH]c3ccc4nc(-c5cn[nH]c5C(F)(F)F)c5c(c4c23)CCCC5)CCN1C
InChIInChI=1S/C25H26F3N7O/c1-13-12-35(10-9-34(13)2)24(36)22-20-18(31-32-22)8-7-17-19(20)14-5-3-4-6-15(14)21(30-17)16-11-29-33-23(16)25(26,27)28/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,29,33)(H,31,32)/t13-/m0/s1
InChIKeyOFGSWPYWKHKYIV-ZDUSSCGKSA-N
MW497.53 g/mol
LogP4.17
Rot. Bonds2

About [(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone

[(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone (PubChem CID 142445183) has the molecular formula C25H26F3N7O and a molecular weight of 497.53 g/mol. Its IUPAC name is [(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone
PubChem CID142445183
Molecular FormulaC25H26F3N7O
Molecular Weight497.53 g/mol
Exact Mass497.22
IUPAC Name[(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2n[nH]c3ccc4nc(-c5cn[nH]c5C(F)(F)F)c5c(c4c23)CCCC5)CCN1C
InChIInChI=1S/C25H26F3N7O/c1-13-12-35(10-9-34(13)2)24(36)22-20-18(31-32-22)8-7-17-19(20)14-5-3-4-6-15(14)21(30-17)16-11-29-33-23(16)25(26,27)28/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,29,33)(H,31,32)/t13-/m0/s1
InChIKeyOFGSWPYWKHKYIV-ZDUSSCGKSA-N
XLogP4.17
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone with MolForge

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Related Compounds

2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301863
5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide
CID 132169624
5-(1~{h}-Indol-3-Ylmethyl)-1-Methyl-~{n}-(Naphthalen-1-Ylmethyl)-6,7-Dihydro-4~{h}-Pyrazolo[4,3-C]pyridine-3-Carboxamide
CID 118933302
N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide
CID 56666496
2-tert-butyl-1'-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 73292553
US9951086, Example 28
CID 118172944
US9951086, Example 1
CID 118172966
US9951086, Example 87
CID 118173145
4-[4-fluoro-3-(isoquinolin-1-ylmethylcarbamoyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888921
[3-(1H-indazol-5-yl)quinoxalin-6-yl]-piperidin-1-ylmethanone
CID 135300405
N-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]acetamide
CID 153521576
N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 156291609

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone?
The IUPAC name of [(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone (CID 142445183) is [(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone.
What is the SMILES notation for [(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone?
The canonical SMILES for [(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone is C[C@H]1CN(C(=O)c2n[nH]c3ccc4nc(-c5cn[nH]c5C(F)(F)F)c5c(c4c23)CCCC5)CCN1C.
What is the InChIKey of [(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone?
The InChIKey is OFGSWPYWKHKYIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H26F3N7O/c1-13-12-35(10-9-34(13)2)24(36)22-20-18(31-32-22)8-7-17-19(20)14-5-3-4-6-15(14)21(30-17)16-11-29-33-23(16)25(26,27)28/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,29,33)(H,31,32)/t13-/m0/s1.
What are the key properties of [(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone?
[(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone has a molecular weight of 497.53 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,4-dimethylpiperazin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone is sourced from PubChem (CID 142445183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).