1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid

C25H25FN8O3 — CID 140571854

IUPAC1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccnc(NC3CCC(C(=O)N4CCn5cnnc5C4)CC3)n2)c2cccc(F)c12
InChIInChI=1S/C25H25FN8O3/c26-18-2-1-3-19-22(18)17(24(36)37)12-34(19)20-8-9-27-25(30-20)29-16-6-4-15(5-7-16)23(35)32-10-11-33-14-28-31-21(33)13-32/h1-3,8-9,12,14-16H,4-7,10-11,13H2,(H,36,37)(H,27,29,30)
InChIKeyXLUVJOKAQAWDQY-UHFFFAOYSA-N
MW504.53 g/mol
LogP2.86
Rot. Bonds5

About 1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid

1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid (PubChem CID 140571854) has the molecular formula C25H25FN8O3 and a molecular weight of 504.53 g/mol. Its IUPAC name is 1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid
PubChem CID140571854
Molecular FormulaC25H25FN8O3
Molecular Weight504.53 g/mol
Exact Mass504.20
IUPAC Name1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccnc(NC3CCC(C(=O)N4CCn5cnnc5C4)CC3)n2)c2cccc(F)c12
InChIInChI=1S/C25H25FN8O3/c26-18-2-1-3-19-22(18)17(24(36)37)12-34(19)20-8-9-27-25(30-20)29-16-6-4-15(5-7-16)23(35)32-10-11-33-14-28-31-21(33)13-32/h1-3,8-9,12,14-16H,4-7,10-11,13H2,(H,36,37)(H,27,29,30)
InChIKeyXLUVJOKAQAWDQY-UHFFFAOYSA-N
XLogP2.86
TPSA131.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid with MolForge

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Related Compounds

(2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 15958172
5-{2-(Ethylcarbamoyl)-4-[3-(Trifluoromethyl)-1h-Pyrazol-1-Yl]-1h-Pyrrolo[2,3-B]pyridin-5-Yl}pyridine-3-Carboxylic Acid
CID 57411983
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57397299
SSTR3 Antagonist 3A
CID 86279005
5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710534
(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45487861
US10351558, Example 171
CID 122473159
US10030027, Example 254A
CID 129242903
US10030027, Example 219A
CID 129243064
5-[2-(propylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705686
5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705687
5-[2-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705688

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid?
The IUPAC name of 1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid (CID 140571854) is 1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid?
The canonical SMILES for 1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid is O=C(O)c1cn(-c2ccnc(NC3CCC(C(=O)N4CCn5cnnc5C4)CC3)n2)c2cccc(F)c12.
What is the InChIKey of 1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid?
The InChIKey is XLUVJOKAQAWDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O3/c26-18-2-1-3-19-22(18)17(24(36)37)12-34(19)20-8-9-27-25(30-20)29-16-6-4-15(5-7-16)23(35)32-10-11-33-14-28-31-21(33)13-32/h1-3,8-9,12,14-16H,4-7,10-11,13H2,(H,36,37)(H,27,29,30).
What are the key properties of 1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid?
1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid has a molecular weight of 504.53 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid is sourced from PubChem (CID 140571854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).