1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea

C27H24F4N6O2 — CID 66728799

IUPAC1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(N2CCCCC2)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cn[nH]c3)c2)c(F)c1
InChIInChI=1S/C27H24F4N6O2/c28-23-13-19(4-5-25(23)39-22-6-7-32-24(14-22)17-15-33-34-16-17)35-26(38)36-20-10-18(27(29,30)31)11-21(12-20)37-8-2-1-3-9-37/h4-7,10-16H,1-3,8-9H2,(H,33,34)(H2,35,36,38)
InChIKeyKTNVLSJKUFOCAA-UHFFFAOYSA-N
MW540.52 g/mol
LogP7.06
Rot. Bonds6

About 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea

1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 66728799) has the molecular formula C27H24F4N6O2 and a molecular weight of 540.52 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID66728799
Molecular FormulaC27H24F4N6O2
Molecular Weight540.52 g/mol
Exact Mass540.19
IUPAC Name1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(N2CCCCC2)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cn[nH]c3)c2)c(F)c1
InChIInChI=1S/C27H24F4N6O2/c28-23-13-19(4-5-25(23)39-22-6-7-32-24(14-22)17-15-33-34-16-17)35-26(38)36-20-10-18(27(29,30)31)11-21(12-20)37-8-2-1-3-9-37/h4-7,10-16H,1-3,8-9H2,(H,33,34)(H2,35,36,38)
InChIKeyKTNVLSJKUFOCAA-UHFFFAOYSA-N
XLogP7.06
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea (CID 66728799) is 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(N2CCCCC2)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cn[nH]c3)c2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is KTNVLSJKUFOCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O2/c28-23-13-19(4-5-25(23)39-22-6-7-32-24(14-22)17-15-33-34-16-17)35-26(38)36-20-10-18(27(29,30)31)11-21(12-20)37-8-2-1-3-9-37/h4-7,10-16H,1-3,8-9H2,(H,33,34)(H2,35,36,38).
What are the key properties of 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea?
1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 540.52 g/mol, XLogP of 7.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66728799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).