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

C26H26FN7O3 — CID 140571853

IUPAC1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-5-fluoroindole-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccnc(NC3CCC(C(=O)N4CCn5ccnc5C4)CC3)n2)c2ccc(F)cc12
InChIInChI=1S/C26H26FN7O3/c27-17-3-6-21-19(13-17)20(25(36)37)14-34(21)22-7-8-29-26(31-22)30-18-4-1-16(2-5-18)24(35)33-12-11-32-10-9-28-23(32)15-33/h3,6-10,13-14,16,18H,1-2,4-5,11-12,15H2,(H,36,37)(H,29,30,31)
InChIKeyYUHCRQIBIDAQKE-UHFFFAOYSA-N
MW503.54 g/mol
LogP3.47
Rot. Bonds5

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

1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-5-fluoroindole-3-carboxylic acid (PubChem CID 140571853) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is 1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-5-fluoroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-5-fluoroindole-3-carboxylic acid
PubChem CID140571853
Molecular FormulaC26H26FN7O3
Molecular Weight503.54 g/mol
Exact Mass503.21
IUPAC Name1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-5-fluoroindole-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccnc(NC3CCC(C(=O)N4CCn5ccnc5C4)CC3)n2)c2ccc(F)cc12
InChIInChI=1S/C26H26FN7O3/c27-17-3-6-21-19(13-17)20(25(36)37)14-34(21)22-7-8-29-26(31-22)30-18-4-1-16(2-5-18)24(35)33-12-11-32-10-9-28-23(32)15-33/h3,6-10,13-14,16,18H,1-2,4-5,11-12,15H2,(H,36,37)(H,29,30,31)
InChIKeyYUHCRQIBIDAQKE-UHFFFAOYSA-N
XLogP3.47
TPSA118.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-{[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]carbamoyl}-2-(5-carbamimidoyl-1H-indol-3-yl)ethyl)benzoic acid
CID 10325481
3-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762169
4-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762170
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
2-[5-[(2-Ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053346
3-[N-(2-carboxybenzoyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10026868
3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
6-(4-Fluoro-phenyl)-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-piperidine-1-carbonyl]-indole-1-carboxylic acid dimethylamide
CID 10554403
6-(4-fluorophenyl)-N,N-dimethyl-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidine-1-carbonyl]indole-1-carboxamide
CID 10625893
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid
CID 10743377
5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319610

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-5-fluoroindole-3-carboxylic acid?
The IUPAC name of 1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-5-fluoroindole-3-carboxylic acid (CID 140571853) is 1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-5-fluoroindole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-5-fluoroindole-3-carboxylic acid?
The canonical SMILES for 1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-5-fluoroindole-3-carboxylic acid is O=C(O)c1cn(-c2ccnc(NC3CCC(C(=O)N4CCn5ccnc5C4)CC3)n2)c2ccc(F)cc12.
What is the InChIKey of 1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-5-fluoroindole-3-carboxylic acid?
The InChIKey is YUHCRQIBIDAQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O3/c27-17-3-6-21-19(13-17)20(25(36)37)14-34(21)22-7-8-29-26(31-22)30-18-4-1-16(2-5-18)24(35)33-12-11-32-10-9-28-23(32)15-33/h3,6-10,13-14,16,18H,1-2,4-5,11-12,15H2,(H,36,37)(H,29,30,31).
What are the key properties of 1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-5-fluoroindole-3-carboxylic acid?
1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-5-fluoroindole-3-carboxylic acid has a molecular weight of 503.54 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-5-fluoroindole-3-carboxylic acid is sourced from PubChem (CID 140571853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).