1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

C22H15ClF4N6O2 — CID 58917124

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(F)c(NC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c3)ncn2)cn1
InChIInChI=1S/C22H15ClF4N6O2/c1-33-10-12(9-30-33)18-8-20(29-11-28-18)35-14-3-4-16(24)19(7-14)32-21(34)31-17-5-2-13(6-15(17)23)22(25,26)27/h2-11H,1H3,(H2,31,32,34)
InChIKeyNFXVRZMRLAWBCZ-UHFFFAOYSA-N
MW506.85 g/mol
LogP6.12
Rot. Bonds5

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917124) has the molecular formula C22H15ClF4N6O2 and a molecular weight of 506.85 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917124
Molecular FormulaC22H15ClF4N6O2
Molecular Weight506.85 g/mol
Exact Mass506.09
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(F)c(NC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c3)ncn2)cn1
InChIInChI=1S/C22H15ClF4N6O2/c1-33-10-12(9-30-33)18-8-20(29-11-28-18)35-14-3-4-16(24)19(7-14)32-21(34)31-17-5-2-13(6-15(17)23)22(25,26)27/h2-11H,1H3,(H2,31,32,34)
InChIKeyNFXVRZMRLAWBCZ-UHFFFAOYSA-N
XLogP6.12
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.85
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917124) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is Cn1cc(-c2cc(Oc3ccc(F)c(NC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c3)ncn2)cn1.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is NFXVRZMRLAWBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N6O2/c1-33-10-12(9-30-33)18-8-20(29-11-28-18)35-14-3-4-16(24)19(7-14)32-21(34)31-17-5-2-13(6-15(17)23)22(25,26)27/h2-11H,1H3,(H2,31,32,34).
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 506.85 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).