1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid

C26H28F3N7O3 — CID 166182086

IUPAC1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CN1CCC(NC(=O)Nc2ccc(-n3ncc(C#N)c3N)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N7O.C2HF3O2/c1-17-4-2-3-5-18(17)16-30-12-10-21(11-13-30)29-24(32)28-20-6-8-22(9-7-20)31-23(26)19(14-25)15-27-31;3-2(4,5)1(6)7/h2-9,15,21H,10-13,16,26H2,1H3,(H2,28,29,32);(H,6,7)
InChIKeyHJOFSRAQJVIQLK-UHFFFAOYSA-N
MW543.55 g/mol
LogP4.05
Rot. Bonds5

About 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid

1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 166182086) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID166182086
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CN1CCC(NC(=O)Nc2ccc(-n3ncc(C#N)c3N)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N7O.C2HF3O2/c1-17-4-2-3-5-18(17)16-30-12-10-21(11-13-30)29-24(32)28-20-6-8-22(9-7-20)31-23(26)19(14-25)15-27-31;3-2(4,5)1(6)7/h2-9,15,21H,10-13,16,26H2,1H3,(H2,28,29,32);(H,6,7)
InChIKeyHJOFSRAQJVIQLK-UHFFFAOYSA-N
XLogP4.05
TPSA149.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoylamino]-N,2-diphenylacetamide
CID 55911896
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide
CID 86861004
1-(2-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112843324
1-(4-methylphenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55866998
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-nitrobenzamide
CID 55753843
1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 55867113
1-benzyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 86997426
(2R)-N-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-1-prop-2-ynylpiperidine-2-carboxamide
CID 94805971
1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
CID 47081318
1-(2-ethyl-2-hydroxybutyl)-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea
CID 110910101
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
(2S,6R)-N-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 95286089

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid (CID 166182086) is 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid is Cc1ccccc1CN1CCC(NC(=O)Nc2ccc(-n3ncc(C#N)c3N)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is HJOFSRAQJVIQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O.C2HF3O2/c1-17-4-2-3-5-18(17)16-30-12-10-21(11-13-30)29-24(32)28-20-6-8-22(9-7-20)31-23(26)19(14-25)15-27-31;3-2(4,5)1(6)7/h2-9,15,21H,10-13,16,26H2,1H3,(H2,28,29,32);(H,6,7).
What are the key properties of 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid?
1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 543.55 g/mol, XLogP of 4.05, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166182086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).