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

IUPAC2-[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
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C(C)(C)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=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)
InChIKeyQEDGDDKIXFXLOO-UHFFFAOYSA-N
MW499.47 g/mol
LogP5.18
Rot. Bonds5

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 Name2-[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 CID146597374
Molecular FormulaC24H21F4N7O
Molecular Weight499.47 g/mol
Exact Mass499.17
IUPAC Name2-[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
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C(C)(C)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=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)
InChIKeyQEDGDDKIXFXLOO-UHFFFAOYSA-N
XLogP5.18
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.47
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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).