1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea

C21H14F4N4O — CID 141145769

IUPAC1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2c[nH]c3cccnc23)cc1)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H14F4N4O/c22-14-8-13(21(23,24)25)9-16(10-14)29-20(30)28-15-5-3-12(4-6-15)17-11-27-18-2-1-7-26-19(17)18/h1-11,27H,(H2,28,29,30)
InChIKeyKNLIQXAIITVDSK-UHFFFAOYSA-N
MW414.36 g/mol
LogP6.03
Rot. Bonds3

About 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea

1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea (PubChem CID 141145769) has the molecular formula C21H14F4N4O and a molecular weight of 414.36 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
PubChem CID141145769
Molecular FormulaC21H14F4N4O
Molecular Weight414.36 g/mol
Exact Mass414.11
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2c[nH]c3cccnc23)cc1)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H14F4N4O/c22-14-8-13(21(23,24)25)9-16(10-14)29-20(30)28-15-5-3-12(4-6-15)17-11-27-18-2-1-7-26-19(17)18/h1-11,27H,(H2,28,29,30)
InChIKeyKNLIQXAIITVDSK-UHFFFAOYSA-N
XLogP6.03
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea with MolForge

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Related Compounds

1-(2-fluorophenyl)-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
CID 141145750
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 141154356
N-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 53374209
3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 57445340
1-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylurea
CID 108865005
4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpyridine-2-carboxamide
CID 122180068
N-[3-(3-fluoroazetidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 176505574
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 16755222
1-(4-chloro-3-fluoro-1H-indol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 155412414
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 146642431

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea (CID 141145769) is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea is O=C(Nc1ccc(-c2c[nH]c3cccnc23)cc1)Nc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
The InChIKey is KNLIQXAIITVDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O/c22-14-8-13(21(23,24)25)9-16(10-14)29-20(30)28-15-5-3-12(4-6-15)17-11-27-18-2-1-7-26-19(17)18/h1-11,27H,(H2,28,29,30).
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea?
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea has a molecular weight of 414.36 g/mol, XLogP of 6.03, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea is sourced from PubChem (CID 141145769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).