2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]propan-2-ol

C24H21F4N7O — CID 146597374

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

2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 146597374) has the molecular formula C24H21F4N7O and a molecular weight of 499.47 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]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]propan-2-ol
• PubChem CID: 146597374
• Molecular Formula: C24H21F4N7O
• Molecular Weight: 499.47 g/mol
• Exact Mass: 499.17
• IUPAC Name: 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]propan-2-ol
• SMILES: CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C(C)(C)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12
• InChI: InChI=1S/C24H21F4N7O/c1-4-29-16-8-13(25)7-14-18-20(35-6-5-17(34-35)24(26,27)28)15(11-30-21(18)33-19(14)16)12-9-31-22(32-10-12)23(2,3)36/h5-11,29,36H,4H2,1-3H3,(H,30,33)
• InChIKey: QEDGDDKIXFXLOO-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]pyrimidin-2-yl]propan-2-ol?

The IUPAC name of 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]propan-2-ol (CID 146597374) is 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]propan-2-ol.

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]pyrimidin-2-yl]propan-2-ol?

The canonical SMILES for 2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]propan-2-ol is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C(C)(C)O)nc3)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]pyrimidin-2-yl]propan-2-ol?

The InChIKey is QEDGDDKIXFXLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N7O/c1-4-29-16-8-13(25)7-14-18-20(35-6-5-17(34-35)24(26,27)28)15(11-30-21(18)33-19(14)16)12-9-31-22(32-10-12)23(2,3)36/h5-11,29,36H,4H2,1-3H3,(H,30,33).

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]pyrimidin-2-yl]propan-2-ol?

2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 499.47 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 146597374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).