1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C36H36FN11O3 — CID 177172237

IUPAC1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncnc5ncn(C)c45)CC3)cc12
InChIInChI=1S/C36H36FN11O3/c1-44-22-40-34-33(44)35(39-21-38-34)45-14-16-46(17-15-45)36(50)28-19-27-26(24-7-3-4-8-29(24)51-2)18-25(31(37)32(27)42-28)23-6-5-11-47(20-23)30(49)9-12-48-13-10-41-43-48/h3-4,6-8,10,13,18-19,21-22,42H,5,9,11-12,14-17,20H2,1-2H3
InChIKeyFQGUCYFJWABLFW-UHFFFAOYSA-N
MW689.76 g/mol
LogP3.92
Rot. Bonds8

About 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177172237) has the molecular formula C36H36FN11O3 and a molecular weight of 689.76 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177172237
Molecular FormulaC36H36FN11O3
Molecular Weight689.76 g/mol
Exact Mass689.30
IUPAC Name1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncnc5ncn(C)c45)CC3)cc12
InChIInChI=1S/C36H36FN11O3/c1-44-22-40-34-33(44)35(39-21-38-34)45-14-16-46(17-15-45)36(50)28-19-27-26(24-7-3-4-8-29(24)51-2)18-25(31(37)32(27)42-28)23-6-5-11-47(20-23)30(49)9-12-48-13-10-41-43-48/h3-4,6-8,10,13,18-19,21-22,42H,5,9,11-12,14-17,20H2,1-2H3
InChIKeyFQGUCYFJWABLFW-UHFFFAOYSA-N
XLogP3.92
TPSA143.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.76
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one with MolForge

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Related Compounds

N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-4-methoxy-1H-indole-2-carboxamide
CID 118538902
(6S)-6-benzyl-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600814
[4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-(5-methoxy-4,6,7-trimethyl-1H-indol-2-yl)methanone
CID 455380
N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452739
(3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone
CID 137387559
US20240025884, Example 481
CID 170672844
US20240025884, Example 395
CID 170673134
US20240025884, Example 403
CID 170673135
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 145970241
1-(2-fluoro-4-methoxyphenyl)-2-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16190501
1-(2-fluoro-4-methoxyphenyl)-2-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16192118
5-[4-[4-[5-(4-methoxy-3-methyl-phenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methyl-pyridine-2-carboxamide
CID 118356337

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177172237) is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncnc5ncn(C)c45)CC3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is FQGUCYFJWABLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN11O3/c1-44-22-40-34-33(44)35(39-21-38-34)45-14-16-46(17-15-45)36(50)28-19-27-26(24-7-3-4-8-29(24)51-2)18-25(31(37)32(27)42-28)23-6-5-11-47(20-23)30(49)9-12-48-13-10-41-43-48/h3-4,6-8,10,13,18-19,21-22,42H,5,9,11-12,14-17,20H2,1-2H3.
What are the key properties of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 689.76 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177172237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).