1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea

C20H13ClF3N5O — CID 162568423

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea
SMILESO=C(Nc1ccc(-n2ccc3ccncc32)nc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF3N5O/c21-16-3-1-13(9-15(16)20(22,23)24)27-19(30)28-14-2-4-18(26-10-14)29-8-6-12-5-7-25-11-17(12)29/h1-11H,(H2,27,28,30)
InChIKeyZPPMYRRHFCUWSA-UHFFFAOYSA-N
MW431.81 g/mol
LogP5.74
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea (PubChem CID 162568423) has the molecular formula C20H13ClF3N5O and a molecular weight of 431.81 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea
PubChem CID162568423
Molecular FormulaC20H13ClF3N5O
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea
SMILESO=C(Nc1ccc(-n2ccc3ccncc32)nc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF3N5O/c21-16-3-1-13(9-15(16)20(22,23)24)27-19(30)28-14-2-4-18(26-10-14)29-8-6-12-5-7-25-11-17(12)29/h1-11H,(H2,27,28,30)
InChIKeyZPPMYRRHFCUWSA-UHFFFAOYSA-N
XLogP5.74
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.81
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethyl)urea
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1-[4-(4-chloropyrimidin-2-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea (CID 162568423) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea is O=C(Nc1ccc(-n2ccc3ccncc32)nc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea?
The InChIKey is ZPPMYRRHFCUWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O/c21-16-3-1-13(9-15(16)20(22,23)24)27-19(30)28-14-2-4-18(26-10-14)29-8-6-12-5-7-25-11-17(12)29/h1-11H,(H2,27,28,30).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea has a molecular weight of 431.81 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea is sourced from PubChem (CID 162568423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).