1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C25H27F3N8O — CID 71605226

IUPAC1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4ccc(N)nc4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H27F3N8O/c1-34-9-11-36(12-10-34)16-18-5-6-19(13-21(18)25(26,27)28)31-24(37)32-23-14-20(35(2)33-23)7-3-17-4-8-22(29)30-15-17/h4-6,8,13-15H,9-12,16H2,1-2H3,(H2,29,30)(H2,31,32,33,37)
InChIKeySWWHQLAUNHTMIH-UHFFFAOYSA-N
MW512.54 g/mol
LogP3.21
Rot. Bonds4

About 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 71605226) has the molecular formula C25H27F3N8O and a molecular weight of 512.54 g/mol. Its IUPAC name is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID71605226
Molecular FormulaC25H27F3N8O
Molecular Weight512.54 g/mol
Exact Mass512.23
IUPAC Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4ccc(N)nc4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H27F3N8O/c1-34-9-11-36(12-10-34)16-18-5-6-19(13-21(18)25(26,27)28)31-24(37)32-23-14-20(35(2)33-23)7-3-17-4-8-22(29)30-15-17/h4-6,8,13-15H,9-12,16H2,1-2H3,(H2,29,30)(H2,31,32,33,37)
InChIKeySWWHQLAUNHTMIH-UHFFFAOYSA-N
XLogP3.21
TPSA104.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2,4-difluorophenyl)pyrimidin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 25227472
4-[4-(3,5-difluorophenyl)pyrimidin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 57749966
Faah-IN-6
CID 57749996
4-[4-(2,3-difluorophenyl)pyrimidin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 57750000
4-[4-(2,5-difluorophenyl)pyrimidin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 57750004
1-[1-Methyl-5-[(imidazo[1,2-a]pyrazine-5-yl)ethynyl]-1H-pyrazole-3-yl]-3-[3-(trifluoromethyl)-4-[(4-methylpiperazino)methyl]phenyl]urea
CID 71605046
1-[1-Methyl-5-[(imidazo[1,2-a]pyrazine-3-yl)ethynyl]-1H-pyrazole-3-yl]-3-[3-(trifluoromethyl)-4-[(4-methylpiperazino)methyl]phenyl]urea
CID 71605048
1-[1-Methyl-5-[(imidazo[1,2-b]pyridazine-3-yl)ethynyl]-1H-pyrazole-3-yl]-3-[3-(trifluoromethyl)-4-[(4-methylpiperazino)methyl]phenyl]urea
CID 71605222
1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-[4-(Pyridin-3-Yl)phenyl]urea
CID 71695585
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-pyridin-4-ylmethyl-phenyl)-urea
CID 9969008
1-[1-[4-(Trifluoromethyl)phenyl]-3-(4-pyridinyl)-1H-pyrazole-5-yl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 44359182
4-[2-(2,4-difluorophenyl)pyridin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 57749958

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 71605226) is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4ccc(N)nc4)n(C)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is SWWHQLAUNHTMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O/c1-34-9-11-36(12-10-34)16-18-5-6-19(13-21(18)25(26,27)28)31-24(37)32-23-14-20(35(2)33-23)7-3-17-4-8-22(29)30-15-17/h4-6,8,13-15H,9-12,16H2,1-2H3,(H2,29,30)(H2,31,32,33,37).
What are the key properties of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 512.54 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71605226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).