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

C25H22ClFN6O2 — CID 66729405

IUPAC1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESO=C(Nc1cc(Cl)cc(N2CCCC2)c1)Nc1cc(Oc2ccnc(-c3cn[nH]c3)c2)ccc1F
InChIInChI=1S/C25H22ClFN6O2/c26-17-9-18(11-19(10-17)33-7-1-2-8-33)31-25(34)32-24-13-20(3-4-22(24)27)35-21-5-6-28-23(12-21)16-14-29-30-15-16/h3-6,9-15H,1-2,7-8H2,(H,29,30)(H2,31,32,34)
InChIKeyFGGJYPFAYWRRDM-UHFFFAOYSA-N
MW492.94 g/mol
LogP6.30
Rot. Bonds6

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

1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 66729405) has the molecular formula C25H22ClFN6O2 and a molecular weight of 492.94 g/mol. Its IUPAC name is 1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID66729405
Molecular FormulaC25H22ClFN6O2
Molecular Weight492.94 g/mol
Exact Mass492.15
IUPAC Name1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESO=C(Nc1cc(Cl)cc(N2CCCC2)c1)Nc1cc(Oc2ccnc(-c3cn[nH]c3)c2)ccc1F
InChIInChI=1S/C25H22ClFN6O2/c26-17-9-18(11-19(10-17)33-7-1-2-8-33)31-25(34)32-24-13-20(3-4-22(24)27)35-21-5-6-28-23(12-21)16-14-29-30-15-16/h3-6,9-15H,1-2,7-8H2,(H,29,30)(H2,31,32,34)
InChIKeyFGGJYPFAYWRRDM-UHFFFAOYSA-N
XLogP6.30
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.94
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea
CID 66729307
1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
CID 66728991
1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66729419
1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66729364
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea
CID 66729334
1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-morpholin-4-ylphenyl)urea
CID 66729397
1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 66729314
1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
CID 66729329
1-(3-chloro-5-morpholin-4-ylphenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66729164
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 66728959
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 71467834
1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea
CID 66729335

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 66729405) is 1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is O=C(Nc1cc(Cl)cc(N2CCCC2)c1)Nc1cc(Oc2ccnc(-c3cn[nH]c3)c2)ccc1F.
What is the InChIKey of 1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is FGGJYPFAYWRRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O2/c26-17-9-18(11-19(10-17)33-7-1-2-8-33)31-25(34)32-24-13-20(3-4-22(24)27)35-21-5-6-28-23(12-21)16-14-29-30-15-16/h3-6,9-15H,1-2,7-8H2,(H,29,30)(H2,31,32,34).
What are the key properties of 1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 492.94 g/mol, XLogP of 6.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66729405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).