4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide

C21H20F4N4O2 — CID 143493546

IUPAC4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide
SMILESCCCNC(=O)c1nnc2c(-c3ccc(OCC)cc3C(F)(F)F)c(F)ccc2c1N
InChIInChI=1S/C21H20F4N4O2/c1-3-9-27-20(30)19-17(26)13-7-8-15(22)16(18(13)28-29-19)12-6-5-11(31-4-2)10-14(12)21(23,24)25/h5-8,10H,3-4,9H2,1-2H3,(H2,26,28)(H,27,30)
InChIKeyUFOQIHPNSCYMIP-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.58
Rot. Bonds6

About 4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide

4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide (PubChem CID 143493546) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is 4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide.

Molecular Properties

Compound Name4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide
PubChem CID143493546
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide
SMILESCCCNC(=O)c1nnc2c(-c3ccc(OCC)cc3C(F)(F)F)c(F)ccc2c1N
InChIInChI=1S/C21H20F4N4O2/c1-3-9-27-20(30)19-17(26)13-7-8-15(22)16(18(13)28-29-19)12-6-5-11(31-4-2)10-14(12)21(23,24)25/h5-8,10H,3-4,9H2,1-2H3,(H2,26,28)(H,27,30)
InChIKeyUFOQIHPNSCYMIP-UHFFFAOYSA-N
XLogP4.58
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide?
The IUPAC name of 4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide (CID 143493546) is 4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide.
What is the SMILES notation for 4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide?
The canonical SMILES for 4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide is CCCNC(=O)c1nnc2c(-c3ccc(OCC)cc3C(F)(F)F)c(F)ccc2c1N.
What is the InChIKey of 4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide?
The InChIKey is UFOQIHPNSCYMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-3-9-27-20(30)19-17(26)13-7-8-15(22)16(18(13)28-29-19)12-6-5-11(31-4-2)10-14(12)21(23,24)25/h5-8,10H,3-4,9H2,1-2H3,(H2,26,28)(H,27,30).
What are the key properties of 4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide?
4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide has a molecular weight of 436.41 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-[4-ethoxy-2-(trifluoromethyl)phenyl]-7-fluoro-N-propylcinnoline-3-carboxamide is sourced from PubChem (CID 143493546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).