1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea

C26H16F3N5O2 — CID 90083412

IUPAC1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(-c4cn[nH]c4)cc3c2)c1
InChIInChI=1S/C26H16F3N5O2/c27-18-2-1-3-19(8-18)33-26(36)34-20-9-21(24(29)22(28)10-20)25(35)14-4-5-23-15(6-14)7-16(11-30-23)17-12-31-32-13-17/h1-13H,(H,31,32)(H2,33,34,36)
InChIKeyKRHPPENQUYKKBF-UHFFFAOYSA-N
MW487.44 g/mol
LogP5.92
Rot. Bonds5

About 1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea

1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea (PubChem CID 90083412) has the molecular formula C26H16F3N5O2 and a molecular weight of 487.44 g/mol. Its IUPAC name is 1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea
PubChem CID90083412
Molecular FormulaC26H16F3N5O2
Molecular Weight487.44 g/mol
Exact Mass487.13
IUPAC Name1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(-c4cn[nH]c4)cc3c2)c1
InChIInChI=1S/C26H16F3N5O2/c27-18-2-1-3-19(8-18)33-26(36)34-20-9-21(24(29)22(28)10-20)25(35)14-4-5-23-15(6-14)7-16(11-30-23)17-12-31-32-13-17/h1-13H,(H,31,32)(H2,33,34,36)
InChIKeyKRHPPENQUYKKBF-UHFFFAOYSA-N
XLogP5.92
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 165437862
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CID 118888923
4-(4-fluoro-3-((pyridin-2-ylmethyl)carbamoyl)phenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
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1-(4-fluoro-3-(trifluoromethyl)phenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
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CID 51350810
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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea (CID 90083412) is 1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(-c4cn[nH]c4)cc3c2)c1.
What is the InChIKey of 1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea?
The InChIKey is KRHPPENQUYKKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N5O2/c27-18-2-1-3-19(8-18)33-26(36)34-20-9-21(24(29)22(28)10-20)25(35)14-4-5-23-15(6-14)7-16(11-30-23)17-12-31-32-13-17/h1-13H,(H,31,32)(H2,33,34,36).
What are the key properties of 1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea?
1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 487.44 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoline-6-carbonyl]phenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 90083412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).