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

C29H31F3N8O — CID 164776648

IUPAC1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCc1nn(-c2cccnc2N)cc1-c1ccc(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H31F3N8O/c1-19-24(18-40(37-19)26-4-3-11-34-27(26)33)20-5-8-22(9-6-20)35-28(41)36-23-10-7-21(25(16-23)29(30,31)32)17-39-14-12-38(2)13-15-39/h3-11,16,18H,12-15,17H2,1-2H3,(H2,33,34)(H2,35,36,41)
InChIKeyJZUUSAZTSGZZPV-UHFFFAOYSA-N
MW564.62 g/mol
LogP5.24
Rot. Bonds6

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

1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 164776648) has the molecular formula C29H31F3N8O and a molecular weight of 564.62 g/mol. Its IUPAC name is 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID164776648
Molecular FormulaC29H31F3N8O
Molecular Weight564.62 g/mol
Exact Mass564.26
IUPAC Name1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCc1nn(-c2cccnc2N)cc1-c1ccc(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H31F3N8O/c1-19-24(18-40(37-19)26-4-3-11-34-27(26)33)20-5-8-22(9-6-20)35-28(41)36-23-10-7-21(25(16-23)29(30,31)32)17-39-14-12-38(2)13-15-39/h3-11,16,18H,12-15,17H2,1-2H3,(H2,33,34)(H2,35,36,41)
InChIKeyJZUUSAZTSGZZPV-UHFFFAOYSA-N
XLogP5.24
TPSA104.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 164776590
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea
CID 164776609
3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine
CID 164776639
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 59592733
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
CID 166962983
1-[5-[4-(6-amino-3-pyridinyl)phenyl]-1H-pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130386652
3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146386705
1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130386682
1-(5-imidazo[1,2-a]pyridin-8-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130395162
1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404316
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea
CID 123169078

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 164776648) is 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is Cc1nn(-c2cccnc2N)cc1-c1ccc(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is JZUUSAZTSGZZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O/c1-19-24(18-40(37-19)26-4-3-11-34-27(26)33)20-5-8-22(9-6-20)35-28(41)36-23-10-7-21(25(16-23)29(30,31)32)17-39-14-12-38(2)13-15-39/h3-11,16,18H,12-15,17H2,1-2H3,(H2,33,34)(H2,35,36,41).
What are the key properties of 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 564.62 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 164776648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).