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

C24H18F4N6O2 — CID 146646563

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

2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-3-pyridinyl]acetic acid (PubChem CID 146646563) has the molecular formula C24H18F4N6O2 and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-3-pyridinyl]acetic acid
• PubChem CID: 146646563
• Molecular Formula: C24H18F4N6O2
• Molecular Weight: 498.44 g/mol
• Exact Mass: 498.14
• IUPAC Name: 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-3-pyridinyl]acetic acid
• SMILES: CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(CC(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)c12
• InChI: InChI=1S/C24H18F4N6O2/c1-2-30-17-8-14(25)7-15-20-22(34-4-3-18(33-34)24(26,27)28)16(11-31-23(20)32-21(15)17)13-5-12(6-19(35)36)9-29-10-13/h3-5,7-11,30H,2,6H2,1H3,(H,31,32)(H,35,36)
• InChIKey: WEPMVSQXDHVXOB-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-3-pyridinyl]acetic acid?

The IUPAC name of 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-3-pyridinyl]acetic acid (CID 146646563) is 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-3-pyridinyl]acetic acid is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(CC(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)c12.

What is the InChIKey of 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-3-pyridinyl]acetic acid?

The InChIKey is WEPMVSQXDHVXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O2/c1-2-30-17-8-14(25)7-15-20-22(34-4-3-18(33-34)24(26,27)28)16(11-31-23(20)32-21(15)17)13-5-12(6-19(35)36)9-29-10-13/h3-5,7-11,30H,2,6H2,1H3,(H,31,32)(H,35,36).

What are the key properties of 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-3-pyridinyl]acetic acid?

2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-3-pyridinyl]acetic acid has a molecular weight of 498.44 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 146646563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).