1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[4-methyl-6-(1H-pyrazol-5-ylmethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]urea

C23H19ClF3N7O — CID 141443852

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[4-methyl-6-(1H-pyrazol-5-ylmethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[4-methyl-6-(1H-pyrazol-5-ylmethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]urea (PubChem CID 141443852) has the molecular formula C23H19ClF3N7O and a molecular weight of 501.90 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[4-methyl-6-(1H-pyrazol-5-ylmethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[4-methyl-6-(1H-pyrazol-5-ylmethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]urea
• PubChem CID: 141443852
• Molecular Formula: C23H19ClF3N7O
• Molecular Weight: 501.90 g/mol
• Exact Mass: 501.13
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[4-methyl-6-(1H-pyrazol-5-ylmethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]urea
• SMILES: Cc1cc(Cc2ccn[nH]2)nc(Cc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)nc2)n1
• InChI: InChI=1S/C23H19ClF3N7O/c1-13-8-17(10-16-6-7-29-34-16)31-21(30-13)9-14-2-5-20(28-12-14)33-22(35)32-15-3-4-19(24)18(11-15)23(25,26)27/h2-8,11-12H,9-10H2,1H3,(H,29,34)(H2,28,32,33,35)
• InChIKey: CDHPBOXWCTWTJX-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.90
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[4-methyl-6-(1H-pyrazol-5-ylmethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[4-methyl-6-(1H-pyrazol-5-ylmethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]urea (CID 141443852) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[4-methyl-6-(1H-pyrazol-5-ylmethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[4-methyl-6-(1H-pyrazol-5-ylmethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[4-methyl-6-(1H-pyrazol-5-ylmethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]urea is Cc1cc(Cc2ccn[nH]2)nc(Cc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)nc2)n1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[4-methyl-6-(1H-pyrazol-5-ylmethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]urea?

The InChIKey is CDHPBOXWCTWTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N7O/c1-13-8-17(10-16-6-7-29-34-16)31-21(30-13)9-14-2-5-20(28-12-14)33-22(35)32-15-3-4-19(24)18(11-15)23(25,26)27/h2-8,11-12H,9-10H2,1H3,(H,29,34)(H2,28,32,33,35).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[4-methyl-6-(1H-pyrazol-5-ylmethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[4-methyl-6-(1H-pyrazol-5-ylmethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]urea has a molecular weight of 501.90 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[[4-methyl-6-(1H-pyrazol-5-ylmethyl)pyrimidin-2-yl]methyl]-2-pyridinyl]urea is sourced from PubChem (CID 141443852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).