3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine

C24H20F4N8O — CID 146596347

IUPAC3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OC4CNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C24H20F4N8O/c1-2-30-17-6-13(25)5-15-19-21(36-4-3-18(35-36)24(26,27)28)16(11-31-22(19)34-20(15)17)12-7-32-23(33-8-12)37-14-9-29-10-14/h3-8,11,14,29-30H,2,9-10H2,1H3,(H,31,34)
InChIKeyVUVLKTSTTDXJBH-UHFFFAOYSA-N
MW512.47 g/mol
LogP4.30
Rot. Bonds6

About 3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine

3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 146596347) has the molecular formula C24H20F4N8O and a molecular weight of 512.47 g/mol. Its IUPAC name is 3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.

Molecular Properties

Compound Name3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
PubChem CID146596347
Molecular FormulaC24H20F4N8O
Molecular Weight512.47 g/mol
Exact Mass512.17
IUPAC Name3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OC4CNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C24H20F4N8O/c1-2-30-17-6-13(25)5-15-19-21(36-4-3-18(35-36)24(26,27)28)16(11-31-22(19)34-20(15)17)12-7-32-23(33-8-12)37-14-9-29-10-14/h3-8,11,14,29-30H,2,9-10H2,1H3,(H,31,34)
InChIKeyVUVLKTSTTDXJBH-UHFFFAOYSA-N
XLogP4.30
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid
CID 146646648
(3~{R},4~{R})-~{N}4-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine
CID 155925935
4-(2-(1H-indol-6-yl)-9H-purin-6-yl)morpholine
CID 46225260
1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
CID 146646649
5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 90292741
(3R)-3-methyl-4-[1-methyl-6-(1H-pyrrolo[2,3-d]pyridazin-4-yl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720891
US11098041, Example 55
CID 121249709
N-((5-(3-(5-fluoro-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methyl)ethanamine
CID 135497849
N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
CID 136631124
5-[8-(ethylamino)-4-(3-ethylpyrazol-1-yl)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
CID 146596191
N-ethyl-6-fluoro-3-(2-methoxypyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146596268
N-ethyl-6-fluoro-3-[2-(piperidin-4-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146596286

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The IUPAC name of 3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 146596347) is 3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.
What is the SMILES notation for 3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The canonical SMILES for 3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OC4CNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of 3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is VUVLKTSTTDXJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N8O/c1-2-30-17-6-13(25)5-15-19-21(36-4-3-18(35-36)24(26,27)28)16(11-31-22(19)34-20(15)17)12-7-32-23(33-8-12)37-14-9-29-10-14/h3-8,11,14,29-30H,2,9-10H2,1H3,(H,31,34).
What are the key properties of 3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 512.47 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 146596347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).