N-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C25H30F4N6O — CID 154584136

IUPACN-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)NC3NNC4CNC(c5c(F)cccc5C(F)(F)F)CC43)cc2)CC1
InChIInChI=1S/C25H30F4N6O/c1-34-9-11-35(12-10-34)16-7-5-15(6-8-16)24(36)31-23-17-13-20(30-14-21(17)32-33-23)22-18(25(27,28)29)3-2-4-19(22)26/h2-8,17,20-21,23,30,32-33H,9-14H2,1H3,(H,31,36)
InChIKeyDDQURDGXUZICRH-UHFFFAOYSA-N
MW506.55 g/mol
LogP2.48
Rot. Bonds4

About N-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 154584136) has the molecular formula C25H30F4N6O and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID154584136
Molecular FormulaC25H30F4N6O
Molecular Weight506.55 g/mol
Exact Mass506.24
IUPAC NameN-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)NC3NNC4CNC(c5c(F)cccc5C(F)(F)F)CC43)cc2)CC1
InChIInChI=1S/C25H30F4N6O/c1-34-9-11-35(12-10-34)16-7-5-15(6-8-16)24(36)31-23-17-13-20(30-14-21(17)32-33-23)22-18(25(27,28)29)3-2-4-19(22)26/h2-8,17,20-21,23,30,32-33H,9-14H2,1H3,(H,31,36)
InChIKeyDDQURDGXUZICRH-UHFFFAOYSA-N
XLogP2.48
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide with MolForge

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Related Compounds

N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 74394320
US9957264, Example 5-153
CID 146011863
N-[4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57509840
N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 57510689
5-fluoro-N-[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57510699
5-fluoro-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57510701
N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 74398373
N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 74398583
US10059705, III-2
CID 136213871
cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403457
4-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]-N-phenylbenzamide
CID 145453007
US10280164, Example 2
CID 145995876

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 154584136) is N-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)NC3NNC4CNC(c5c(F)cccc5C(F)(F)F)CC43)cc2)CC1.
What is the InChIKey of N-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is DDQURDGXUZICRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N6O/c1-34-9-11-35(12-10-34)16-7-5-15(6-8-16)24(36)31-23-17-13-20(30-14-21(17)32-33-23)22-18(25(27,28)29)3-2-4-19(22)26/h2-8,17,20-21,23,30,32-33H,9-14H2,1H3,(H,31,36).
What are the key properties of N-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 506.55 g/mol, XLogP of 2.48, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 154584136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).