5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile

C23H15F4N7 — CID 162644721

IUPAC5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3cnc(C(F)(F)F)c3)c12
InChIInChI=1S/C23H15F4N7/c1-2-30-17-5-14(24)4-15-19-21(34-10-18(32-11-34)23(25,26)27)16(9-31-22(19)33-20(15)17)13-3-12(6-28)7-29-8-13/h3-5,7-11,30H,2H2,1H3,(H,31,33)
InChIKeyJNBDLFRCTHUPSN-UHFFFAOYSA-N
MW465.41 g/mol
LogP5.43
Rot. Bonds4

About 5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile

5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile (PubChem CID 162644721) has the molecular formula C23H15F4N7 and a molecular weight of 465.41 g/mol. Its IUPAC name is 5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
PubChem CID162644721
Molecular FormulaC23H15F4N7
Molecular Weight465.41 g/mol
Exact Mass465.13
IUPAC Name5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3cnc(C(F)(F)F)c3)c12
InChIInChI=1S/C23H15F4N7/c1-2-30-17-5-14(24)4-15-19-21(34-10-18(32-11-34)23(25,26)27)16(9-31-22(19)33-20(15)17)13-3-12(6-28)7-29-8-13/h3-5,7-11,30H,2H2,1H3,(H,31,33)
InChIKeyJNBDLFRCTHUPSN-UHFFFAOYSA-N
XLogP5.43
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.41
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile (CID 162644721) is 5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3cnc(C(F)(F)F)c3)c12.
What is the InChIKey of 5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
The InChIKey is JNBDLFRCTHUPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N7/c1-2-30-17-5-14(24)4-15-19-21(34-10-18(32-11-34)23(25,26)27)16(9-31-22(19)33-20(15)17)13-3-12(6-28)7-29-8-13/h3-5,7-11,30H,2H2,1H3,(H,31,33).
What are the key properties of 5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile has a molecular weight of 465.41 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162644721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).