1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea

C36H40F6N8O — CID 144516130

IUPAC1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea
SMILESCC1CCN(c2nc(C(F)(F)F)c(CC3CCN(c4nc(C(F)(F)F)ccc4CN)CC3)cc2CNC(=O)Nc2cc3ccccc3cn2)CC1
InChIInChI=1S/C36H40F6N8O/c1-22-8-12-49(13-9-22)33-28(21-45-34(51)47-30-18-24-4-2-3-5-26(24)20-44-30)17-27(31(48-33)36(40,41)42)16-23-10-14-50(15-11-23)32-25(19-43)6-7-29(46-32)35(37,38)39/h2-7,17-18,20,22-23H,8-16,19,21,43H2,1H3,(H2,44,45,47,51)
InChIKeyXROZURLZLNSOAC-UHFFFAOYSA-N
MW714.76 g/mol
LogP7.54
Rot. Bonds8

About 1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea

1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea (PubChem CID 144516130) has the molecular formula C36H40F6N8O and a molecular weight of 714.76 g/mol. Its IUPAC name is 1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea.

Molecular Properties

Compound Name1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea
PubChem CID144516130
Molecular FormulaC36H40F6N8O
Molecular Weight714.76 g/mol
Exact Mass714.32
IUPAC Name1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea
SMILESCC1CCN(c2nc(C(F)(F)F)c(CC3CCN(c4nc(C(F)(F)F)ccc4CN)CC3)cc2CNC(=O)Nc2cc3ccccc3cn2)CC1
InChIInChI=1S/C36H40F6N8O/c1-22-8-12-49(13-9-22)33-28(21-45-34(51)47-30-18-24-4-2-3-5-26(24)20-44-30)17-27(31(48-33)36(40,41)42)16-23-10-14-50(15-11-23)32-25(19-43)6-7-29(46-32)35(37,38)39/h2-7,17-18,20,22-23H,8-16,19,21,43H2,1H3,(H2,44,45,47,51)
InChIKeyXROZURLZLNSOAC-UHFFFAOYSA-N
XLogP7.54
TPSA112.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.76
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea with MolForge

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Launch Full Analysis

Related Compounds

Cyclohexyl-(4-(1-piperazin-1-yl(2,6)naphthyridin-3-yl)pyridin-2-yl)amine
CID 25020250
1-Phenyl-3-(3-(pyridin-2-yl)isoquinolin-1-yl)urea
CID 10640891
1-Ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
CID 67448852
{4-[1-(4-Isobutylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}(tetrahydropyran-4-yl)amine
CID 46899902
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]-piperidine-4-carboxylic Acid Piperidin-4-ylamide
CID 46900230
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]piperidine-4-carboxylic Acid(2-Pyrrolidin-1-ylethyl)amide
CID 46900235
N-(2-(pyrrolidin-1-yl)ethyl)-1-(3-(2-(tetrahydro-2H-pyran-4-ylamino)pyridin-4-yl)-2,6-naphthyridin-1-yl)piperidine-4-carboxamide
CID 46901056
1-[[2-(4-Methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-quinolin-5-ylurea
CID 71237040
1-Isoquinolin-8-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237098
1-Isoquinolin-5-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237326
1,6-Naphthyridine 28
CID 5330138
1,6-Naphthyridine 31
CID 5330141

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea?
The IUPAC name of 1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea (CID 144516130) is 1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea.
What is the SMILES notation for 1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea?
The canonical SMILES for 1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea is CC1CCN(c2nc(C(F)(F)F)c(CC3CCN(c4nc(C(F)(F)F)ccc4CN)CC3)cc2CNC(=O)Nc2cc3ccccc3cn2)CC1.
What is the InChIKey of 1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea?
The InChIKey is XROZURLZLNSOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F6N8O/c1-22-8-12-49(13-9-22)33-28(21-45-34(51)47-30-18-24-4-2-3-5-26(24)20-44-30)17-27(31(48-33)36(40,41)42)16-23-10-14-50(15-11-23)32-25(19-43)6-7-29(46-32)35(37,38)39/h2-7,17-18,20,22-23H,8-16,19,21,43H2,1H3,(H2,44,45,47,51).
What are the key properties of 1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea?
1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea has a molecular weight of 714.76 g/mol, XLogP of 7.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-isoquinolin-3-ylurea is sourced from PubChem (CID 144516130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).