1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea

C27H17ClF6N8O2 — CID 78322570

IUPAC1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(C(F)(F)F)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3cc(Cl)cn3)cn2)cc1
InChIInChI=1S/C27H17ClF6N8O2/c28-17-10-39-42(13-17)22-6-3-15(26(29,30)31)8-21(22)41-24(43)40-18-11-37-25(38-12-18)44-19-4-1-14(2-5-19)20-7-16(27(32,33)34)9-36-23(20)35/h1-13H,(H2,35,36)(H2,40,41,43)
InChIKeyQVDYIMHXGBPPLE-UHFFFAOYSA-N
MW634.93 g/mol
LogP7.43
Rot. Bonds6

About 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea

1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 78322570) has the molecular formula C27H17ClF6N8O2 and a molecular weight of 634.93 g/mol. Its IUPAC name is 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea
PubChem CID78322570
Molecular FormulaC27H17ClF6N8O2
Molecular Weight634.93 g/mol
Exact Mass634.11
IUPAC Name1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(C(F)(F)F)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3cc(Cl)cn3)cn2)cc1
InChIInChI=1S/C27H17ClF6N8O2/c28-17-10-39-42(13-17)22-6-3-15(26(29,30)31)8-21(22)41-24(43)40-18-11-37-25(38-12-18)44-19-4-1-14(2-5-19)20-7-16(27(32,33)34)9-36-23(20)35/h1-13H,(H2,35,36)(H2,40,41,43)
InChIKeyQVDYIMHXGBPPLE-UHFFFAOYSA-N
XLogP7.43
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.93
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea (CID 78322570) is 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea is Nc1ncc(C(F)(F)F)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3cc(Cl)cn3)cn2)cc1.
What is the InChIKey of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is QVDYIMHXGBPPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF6N8O2/c28-17-10-39-42(13-17)22-6-3-15(26(29,30)31)8-21(22)41-24(43)40-18-11-37-25(38-12-18)44-19-4-1-14(2-5-19)20-7-16(27(32,33)34)9-36-23(20)35/h1-13H,(H2,35,36)(H2,40,41,43).
What are the key properties of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 634.93 g/mol, XLogP of 7.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 78322570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).