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

C26H22F4N6O2 — CID 66728729

IUPAC1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(N2CCCC2)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cn[nH]c3)c2)cc1F
InChIInChI=1S/C26H22F4N6O2/c27-22-12-20(38-21-5-6-31-24(13-21)16-14-32-33-15-16)3-4-23(22)35-25(37)34-18-9-17(26(28,29)30)10-19(11-18)36-7-1-2-8-36/h3-6,9-15H,1-2,7-8H2,(H,32,33)(H2,34,35,37)
InChIKeyWRDDVEZNHJBQEF-UHFFFAOYSA-N
MW526.49 g/mol
LogP6.67
Rot. Bonds6

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

1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 66728729) has the molecular formula C26H22F4N6O2 and a molecular weight of 526.49 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID66728729
Molecular FormulaC26H22F4N6O2
Molecular Weight526.49 g/mol
Exact Mass526.17
IUPAC Name1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(N2CCCC2)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cn[nH]c3)c2)cc1F
InChIInChI=1S/C26H22F4N6O2/c27-22-12-20(38-21-5-6-31-24(13-21)16-14-32-33-15-16)3-4-23(22)35-25(37)34-18-9-17(26(28,29)30)10-19(11-18)36-7-1-2-8-36/h3-6,9-15H,1-2,7-8H2,(H,32,33)(H2,34,35,37)
InChIKeyWRDDVEZNHJBQEF-UHFFFAOYSA-N
XLogP6.67
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (CID 66728729) is 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(N2CCCC2)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cn[nH]c3)c2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is WRDDVEZNHJBQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O2/c27-22-12-20(38-21-5-6-31-24(13-21)16-14-32-33-15-16)3-4-23(22)35-25(37)34-18-9-17(26(28,29)30)10-19(11-18)36-7-1-2-8-36/h3-6,9-15H,1-2,7-8H2,(H,32,33)(H2,34,35,37).
What are the key properties of 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 526.49 g/mol, XLogP of 6.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66728729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).