1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea

C28H28F3N7O — CID 164776609

IUPAC1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cnn(-c5cccnc5)c4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H28F3N7O/c1-36-11-13-37(14-12-36)18-21-6-9-24(15-26(21)28(29,30)31)35-27(39)34-23-7-4-20(5-8-23)22-16-33-38(19-22)25-3-2-10-32-17-25/h2-10,15-17,19H,11-14,18H2,1H3,(H2,34,35,39)
InChIKeyPZHTVZDNZOFKSY-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.34
Rot. Bonds6

About 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea

1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea (PubChem CID 164776609) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea
PubChem CID164776609
Molecular FormulaC28H28F3N7O
Molecular Weight535.57 g/mol
Exact Mass535.23
IUPAC Name1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cnn(-c5cccnc5)c4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H28F3N7O/c1-36-11-13-37(14-12-36)18-21-6-9-24(15-26(21)28(29,30)31)35-27(39)34-23-7-4-20(5-8-23)22-16-33-38(19-22)25-3-2-10-32-17-25/h2-10,15-17,19H,11-14,18H2,1H3,(H2,34,35,39)
InChIKeyPZHTVZDNZOFKSY-UHFFFAOYSA-N
XLogP5.34
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea (CID 164776609) is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cnn(-c5cccnc5)c4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea?
The InChIKey is PZHTVZDNZOFKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-36-11-13-37(14-12-36)18-21-6-9-24(15-26(21)28(29,30)31)35-27(39)34-23-7-4-20(5-8-23)22-16-33-38(19-22)25-3-2-10-32-17-25/h2-10,15-17,19H,11-14,18H2,1H3,(H2,34,35,39).
What are the key properties of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea?
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea has a molecular weight of 535.57 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 164776609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).