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

C36H35FN10O3 — CID 177171472

IUPAC1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5H-pyrrolo[2,3-b]pyrazin-3-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(c4cnc5cc[nH]c5n4)CC3)cc12
InChIInChI=1S/C36H35FN10O3/c1-50-30-7-3-2-6-24(30)26-19-25(23-5-4-12-46(22-23)32(48)9-13-47-14-11-40-43-47)33(37)34-27(26)20-29(41-34)36(49)45-17-15-44(16-18-45)31-21-39-28-8-10-38-35(28)42-31/h2-3,5-8,10-11,14,19-21,41H,4,9,12-13,15-18,22H2,1H3,(H,38,42)
InChIKeyOEMUBZZCECLECQ-UHFFFAOYSA-N
MW674.74 g/mol
LogP4.51
Rot. Bonds8

About 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5H-pyrrolo[2,3-b]pyrazin-3-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-(5H-pyrrolo[2,3-b]pyrazin-3-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171472) has the molecular formula C36H35FN10O3 and a molecular weight of 674.74 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5H-pyrrolo[2,3-b]pyrazin-3-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-(5H-pyrrolo[2,3-b]pyrazin-3-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177171472
Molecular FormulaC36H35FN10O3
Molecular Weight674.74 g/mol
Exact Mass674.29
IUPAC Name1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5H-pyrrolo[2,3-b]pyrazin-3-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(c4cnc5cc[nH]c5n4)CC3)cc12
InChIInChI=1S/C36H35FN10O3/c1-50-30-7-3-2-6-24(30)26-19-25(23-5-4-12-46(22-23)32(48)9-13-47-14-11-40-43-47)33(37)34-27(26)20-29(41-34)36(49)45-17-15-44(16-18-45)31-21-39-28-8-10-38-35(28)42-31/h2-3,5-8,10-11,14,19-21,41H,4,9,12-13,15-18,22H2,1H3,(H,38,42)
InChIKeyOEMUBZZCECLECQ-UHFFFAOYSA-N
XLogP4.51
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.74
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5H-pyrrolo[2,3-b]pyrazin-3-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

1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(2-methoxyphenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024497
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
N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 166631274
N-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 166635092
(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
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxy-3-pyridinyl)-1H-indol-2-yl]methanone
CID 50940360
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
US9796708, Example 799
CID 90420993
5-[4-[4-[5-(3-fluoro-4-methoxy-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 118356322
(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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5H-pyrrolo[2,3-b]pyrazin-3-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-(5H-pyrrolo[2,3-b]pyrazin-3-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171472) is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5H-pyrrolo[2,3-b]pyrazin-3-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-(5H-pyrrolo[2,3-b]pyrazin-3-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-(5H-pyrrolo[2,3-b]pyrazin-3-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(c4cnc5cc[nH]c5n4)CC3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5H-pyrrolo[2,3-b]pyrazin-3-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 OEMUBZZCECLECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN10O3/c1-50-30-7-3-2-6-24(30)26-19-25(23-5-4-12-46(22-23)32(48)9-13-47-14-11-40-43-47)33(37)34-27(26)20-29(41-34)36(49)45-17-15-44(16-18-45)31-21-39-28-8-10-38-35(28)42-31/h2-3,5-8,10-11,14,19-21,41H,4,9,12-13,15-18,22H2,1H3,(H,38,42).
What are the key properties of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5H-pyrrolo[2,3-b]pyrazin-3-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-(5H-pyrrolo[2,3-b]pyrazin-3-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 674.74 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5H-pyrrolo[2,3-b]pyrazin-3-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 177171472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).