1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C21H15F3N4O2 — CID 141154370

IUPAC1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(-c2c[nH]c3cnccc23)cc1
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)30-16-7-5-15(6-8-16)28-20(29)27-14-3-1-13(2-4-14)18-11-26-19-12-25-10-9-17(18)19/h1-12,26H,(H2,27,28,29)
InChIKeySXLBAVDSEJQFTA-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.77
Rot. Bonds4

About 1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 141154370) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID141154370
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(-c2c[nH]c3cnccc23)cc1
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)30-16-7-5-15(6-8-16)28-20(29)27-14-3-1-13(2-4-14)18-11-26-19-12-25-10-9-17(18)19/h1-12,26H,(H2,27,28,29)
InChIKeySXLBAVDSEJQFTA-UHFFFAOYSA-N
XLogP5.77
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]urea
CID 141154367
N-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide
CID 141148209
1-[2-(4-methylphenyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71228197
N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 2711308
1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301480
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565023
1-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2795611
1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 149204916
1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301912
(2R)-2,3,3,3-tetrafluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2316804
N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide
CID 160971562

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 141154370) is 1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(-c2c[nH]c3cnccc23)cc1.
What is the InChIKey of 1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is SXLBAVDSEJQFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c22-21(23,24)30-16-7-5-15(6-8-16)28-20(29)27-14-3-1-13(2-4-14)18-11-26-19-12-25-10-9-17(18)19/h1-12,26H,(H2,27,28,29).
What are the key properties of 1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 412.37 g/mol, XLogP of 5.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 141154370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).