3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine

C23H19F4N7O — CID 146646134

IUPAC3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OCC)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C23H19F4N7O/c1-3-28-16-8-13(24)7-14-18-20(34-6-5-17(33-34)23(25,26)27)15(11-29-21(18)32-19(14)16)12-9-30-22(31-10-12)35-4-2/h5-11,28H,3-4H2,1-2H3,(H,29,32)
InChIKeyCDYOIFODNUSKJP-UHFFFAOYSA-N
MW485.45 g/mol
LogP5.35
Rot. Bonds6

About 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine

3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 146646134) has the molecular formula C23H19F4N7O and a molecular weight of 485.45 g/mol. Its IUPAC name is 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.

Molecular Properties

Compound Name3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
PubChem CID146646134
Molecular FormulaC23H19F4N7O
Molecular Weight485.45 g/mol
Exact Mass485.16
IUPAC Name3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OCC)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C23H19F4N7O/c1-3-28-16-8-13(24)7-14-18-20(34-6-5-17(33-34)23(25,26)27)15(11-29-21(18)32-19(14)16)12-9-30-22(31-10-12)35-4-2/h5-11,28H,3-4H2,1-2H3,(H,29,32)
InChIKeyCDYOIFODNUSKJP-UHFFFAOYSA-N
XLogP5.35
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The IUPAC name of 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 146646134) is 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.
What is the SMILES notation for 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The canonical SMILES for 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OCC)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is CDYOIFODNUSKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N7O/c1-3-28-16-8-13(24)7-14-18-20(34-6-5-17(33-34)23(25,26)27)15(11-29-21(18)32-19(14)16)12-9-30-22(31-10-12)35-4-2/h5-11,28H,3-4H2,1-2H3,(H,29,32).
What are the key properties of 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 485.45 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 146646134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).