[5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone

C30H34F4N6O2 — CID 146461078

IUPAC[5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone
SMILESCc1c(C2CCN(C(=O)N3CCCC3)CC2C(F)(F)F)nn(C(=O)c2ccccc2F)c1NCc1ccc(CN)cc1
InChIInChI=1S/C30H34F4N6O2/c1-19-26(22-12-15-39(18-24(22)30(32,33)34)29(42)38-13-4-5-14-38)37-40(28(41)23-6-2-3-7-25(23)31)27(19)36-17-21-10-8-20(16-35)9-11-21/h2-3,6-11,22,24,36H,4-5,12-18,35H2,1H3
InChIKeyWLPHBUZISWPPSD-UHFFFAOYSA-N
MW586.63 g/mol
LogP5.27
Rot. Bonds6

About [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone

[5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone (PubChem CID 146461078) has the molecular formula C30H34F4N6O2 and a molecular weight of 586.63 g/mol. Its IUPAC name is [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone
PubChem CID146461078
Molecular FormulaC30H34F4N6O2
Molecular Weight586.63 g/mol
Exact Mass586.27
IUPAC Name[5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone
SMILESCc1c(C2CCN(C(=O)N3CCCC3)CC2C(F)(F)F)nn(C(=O)c2ccccc2F)c1NCc1ccc(CN)cc1
InChIInChI=1S/C30H34F4N6O2/c1-19-26(22-12-15-39(18-24(22)30(32,33)34)29(42)38-13-4-5-14-38)37-40(28(41)23-6-2-3-7-25(23)31)27(19)36-17-21-10-8-20(16-35)9-11-21/h2-3,6-11,22,24,36H,4-5,12-18,35H2,1H3
InChIKeyWLPHBUZISWPPSD-UHFFFAOYSA-N
XLogP5.27
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone with MolForge

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Related Compounds

3-fluoro-N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 1510447
N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 46228595
N-(1-Acetyl-5-benzoyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)benzamide
CID 71462225
(5R)-N-[3-(4-acetylphenyl)pentan-3-yl]-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136188838
US12409171, Name RG-0008861
CID 155424135
US12409171, Name RG-0013807
CID 155424218
US12409171, Name RG-0013847
CID 155424531
US12409171, Name RG-0008878
CID 155516788
US12409171, Name RG-0008665
CID 155525108
N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 155525757
N-[(4S,5S)-1-cyclopentyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 155556121
N-[(4S,5S)-1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 155569507

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone (CID 146461078) is [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone is Cc1c(C2CCN(C(=O)N3CCCC3)CC2C(F)(F)F)nn(C(=O)c2ccccc2F)c1NCc1ccc(CN)cc1.
What is the InChIKey of [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is WLPHBUZISWPPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N6O2/c1-19-26(22-12-15-39(18-24(22)30(32,33)34)29(42)38-13-4-5-14-38)37-40(28(41)23-6-2-3-7-25(23)31)27(19)36-17-21-10-8-20(16-35)9-11-21/h2-3,6-11,22,24,36H,4-5,12-18,35H2,1H3.
What are the key properties of [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone?
[5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 586.63 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 146461078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).