1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea

C18H15ClF3N5O — CID 146469808

IUPAC1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCCc1ccncc1-c1cc(Cl)c2nnc(NC(=O)NCC(F)(F)F)cc2c1
InChIInChI=1S/C18H15ClF3N5O/c1-2-10-3-4-23-8-13(10)11-5-12-7-15(26-27-16(12)14(19)6-11)25-17(28)24-9-18(20,21)22/h3-8H,2,9H2,1H3,(H2,24,25,26,28)
InChIKeyVAULAJYEOZOQON-UHFFFAOYSA-N
MW409.80 g/mol
LogP4.59
Rot. Bonds4

About 1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea

1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 146469808) has the molecular formula C18H15ClF3N5O and a molecular weight of 409.80 g/mol. Its IUPAC name is 1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID146469808
Molecular FormulaC18H15ClF3N5O
Molecular Weight409.80 g/mol
Exact Mass409.09
IUPAC Name1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCCc1ccncc1-c1cc(Cl)c2nnc(NC(=O)NCC(F)(F)F)cc2c1
InChIInChI=1S/C18H15ClF3N5O/c1-2-10-3-4-23-8-13(10)11-5-12-7-15(26-27-16(12)14(19)6-11)25-17(28)24-9-18(20,21)22/h3-8H,2,9H2,1H3,(H2,24,25,26,28)
InChIKeyVAULAJYEOZOQON-UHFFFAOYSA-N
XLogP4.59
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea (CID 146469808) is 1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea is CCc1ccncc1-c1cc(Cl)c2nnc(NC(=O)NCC(F)(F)F)cc2c1.
What is the InChIKey of 1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is VAULAJYEOZOQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O/c1-2-10-3-4-23-8-13(10)11-5-12-7-15(26-27-16(12)14(19)6-11)25-17(28)24-9-18(20,21)22/h3-8H,2,9H2,1H3,(H2,24,25,26,28).
What are the key properties of 1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 409.80 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-6-(4-ethyl-3-pyridinyl)cinnolin-3-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 146469808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).