1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea

C24H19ClF6N8O — CID 71536953

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea
SMILESCc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2C(F)(F)F)n[nH]1
InChIInChI=1S/C24H19ClF6N8O/c1-11-3-4-14(34-22(40)33-13-5-6-17(25)15(8-13)23(26,27)28)9-18(11)35-21-32-10-16(24(29,30)31)20(37-21)36-19-7-12(2)38-39-19/h3-10H,1-2H3,(H2,33,34,40)(H3,32,35,36,37,38,39)
InChIKeyAFZOCUNHJBNKOF-UHFFFAOYSA-N
MW584.91 g/mol
LogP7.64
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea (PubChem CID 71536953) has the molecular formula C24H19ClF6N8O and a molecular weight of 584.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea
PubChem CID71536953
Molecular FormulaC24H19ClF6N8O
Molecular Weight584.91 g/mol
Exact Mass584.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea
SMILESCc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2C(F)(F)F)n[nH]1
InChIInChI=1S/C24H19ClF6N8O/c1-11-3-4-14(34-22(40)33-13-5-6-17(25)15(8-13)23(26,27)28)9-18(11)35-21-32-10-16(24(29,30)31)20(37-21)36-19-7-12(2)38-39-19/h3-10H,1-2H3,(H2,33,34,40)(H3,32,35,36,37,38,39)
InChIKeyAFZOCUNHJBNKOF-UHFFFAOYSA-N
XLogP7.64
TPSA119.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.91
LogP ≤ 57.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea (CID 71536953) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea is Cc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2C(F)(F)F)n[nH]1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea?
The InChIKey is AFZOCUNHJBNKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF6N8O/c1-11-3-4-14(34-22(40)33-13-5-6-17(25)15(8-13)23(26,27)28)9-18(11)35-21-32-10-16(24(29,30)31)20(37-21)36-19-7-12(2)38-39-19/h3-10H,1-2H3,(H2,33,34,40)(H3,32,35,36,37,38,39).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea has a molecular weight of 584.91 g/mol, XLogP of 7.64, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea is sourced from PubChem (CID 71536953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).