4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide

C20H19F3N4O3 — CID 23629699

IUPAC4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide
SMILESCOc1ccc(OC)c(-c2cccc3c(N)c(C(=O)NCCC(F)(F)F)nnc23)c1
InChIInChI=1S/C20H19F3N4O3/c1-29-11-6-7-15(30-2)14(10-11)12-4-3-5-13-16(24)18(27-26-17(12)13)19(28)25-9-8-20(21,22)23/h3-7,10H,8-9H2,1-2H3,(H2,24,26)(H,25,28)
InChIKeyXLIRBKWLVJGYBI-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.58
Rot. Bonds6

About 4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide

4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide (PubChem CID 23629699) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is 4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide
PubChem CID23629699
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide
SMILESCOc1ccc(OC)c(-c2cccc3c(N)c(C(=O)NCCC(F)(F)F)nnc23)c1
InChIInChI=1S/C20H19F3N4O3/c1-29-11-6-7-15(30-2)14(10-11)12-4-3-5-13-16(24)18(27-26-17(12)13)19(28)25-9-8-20(21,22)23/h3-7,10H,8-9H2,1-2H3,(H2,24,26)(H,25,28)
InChIKeyXLIRBKWLVJGYBI-UHFFFAOYSA-N
XLogP3.58
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide?
The IUPAC name of 4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide (CID 23629699) is 4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide.
What is the SMILES notation for 4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide?
The canonical SMILES for 4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide is COc1ccc(OC)c(-c2cccc3c(N)c(C(=O)NCCC(F)(F)F)nnc23)c1.
What is the InChIKey of 4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide?
The InChIKey is XLIRBKWLVJGYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-29-11-6-7-15(30-2)14(10-11)12-4-3-5-13-16(24)18(27-26-17(12)13)19(28)25-9-8-20(21,22)23/h3-7,10H,8-9H2,1-2H3,(H2,24,26)(H,25,28).
What are the key properties of 4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide?
4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide has a molecular weight of 420.39 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-(2,5-dimethoxyphenyl)-N-(3,3,3-trifluoropropyl)cinnoline-3-carboxamide is sourced from PubChem (CID 23629699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).