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

C22H15F4N7O2 — CID 162646691

IUPAC5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxylic acid
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C(=O)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C22H15F4N7O2/c1-2-27-14-6-11(23)5-12-16-18(33-4-3-15(32-33)22(24,25)26)13(9-30-19(16)31-17(12)14)10-7-28-20(21(34)35)29-8-10/h3-9,27H,2H2,1H3,(H,30,31)(H,34,35)
InChIKeyJFNQCCOUALAHCH-UHFFFAOYSA-N
MW485.40 g/mol
LogP4.65
Rot. Bonds5

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

5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxylic acid (PubChem CID 162646691) has the molecular formula C22H15F4N7O2 and a molecular weight of 485.40 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]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxylic acid
PubChem CID162646691
Molecular FormulaC22H15F4N7O2
Molecular Weight485.40 g/mol
Exact Mass485.12
IUPAC Name5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxylic acid
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C(=O)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C22H15F4N7O2/c1-2-27-14-6-11(23)5-12-16-18(33-4-3-15(32-33)22(24,25)26)13(9-30-19(16)31-17(12)14)10-7-28-20(21(34)35)29-8-10/h3-9,27H,2H2,1H3,(H,30,31)(H,34,35)
InChIKeyJFNQCCOUALAHCH-UHFFFAOYSA-N
XLogP4.65
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
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
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
1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
CID 146596293
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide
CID 146596295
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
5-[4-(3-cyanopyrazol-1-yl)-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
CID 146596352
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
CID 146596744

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]pyrimidine-2-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]pyrimidine-2-carboxylic acid (CID 162646691) is 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-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]pyrimidine-2-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]pyrimidine-2-carboxylic acid is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C(=O)O)nc3)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]pyrimidine-2-carboxylic acid?
The InChIKey is JFNQCCOUALAHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N7O2/c1-2-27-14-6-11(23)5-12-16-18(33-4-3-15(32-33)22(24,25)26)13(9-30-19(16)31-17(12)14)10-7-28-20(21(34)35)29-8-10/h3-9,27H,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]pyrimidine-2-carboxylic acid?
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxylic acid has a molecular weight of 485.40 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 162646691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).