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

C23H16F4N6O2 — CID 162670615

IUPAC5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C23H16F4N6O2/c1-2-29-16-7-13(24)6-14-18-20(33-4-3-17(32-33)23(25,26)27)15(10-30-21(18)31-19(14)16)11-5-12(22(34)35)9-28-8-11/h3-10,29H,2H2,1H3,(H,30,31)(H,34,35)
InChIKeyMOMMAICDMMXDFZ-UHFFFAOYSA-N
MW484.41 g/mol
LogP5.25
Rot. Bonds5

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

5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid (PubChem CID 162670615) has the molecular formula C23H16F4N6O2 and a molecular weight of 484.41 g/mol. Its IUPAC name is 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid
PubChem CID162670615
Molecular FormulaC23H16F4N6O2
Molecular Weight484.41 g/mol
Exact Mass484.13
IUPAC Name5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C23H16F4N6O2/c1-2-29-16-7-13(24)6-14-18-20(33-4-3-17(32-33)23(25,26)27)15(10-30-21(18)31-19(14)16)11-5-12(22(34)35)9-28-8-11/h3-10,29H,2H2,1H3,(H,30,31)(H,34,35)
InChIKeyMOMMAICDMMXDFZ-UHFFFAOYSA-N
XLogP5.25
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.41
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid (CID 162670615) is 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid?
The InChIKey is MOMMAICDMMXDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N6O2/c1-2-29-16-7-13(24)6-14-18-20(33-4-3-17(32-33)23(25,26)27)15(10-30-21(18)31-19(14)16)11-5-12(22(34)35)9-28-8-11/h3-10,29H,2H2,1H3,(H,30,31)(H,34,35).
What are the key properties of 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid?
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid has a molecular weight of 484.41 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 162670615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).