1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C37H40FN9O3 — CID 177171018

IUPAC1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-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(c4ncn5c4CCCC5)CC3)cc12
InChIInChI=1S/C37H40FN9O3/c1-50-32-10-3-2-8-26(32)28-21-27(25-7-6-14-45(23-25)33(48)11-15-47-16-12-40-42-47)34(38)35-29(28)22-30(41-35)37(49)44-19-17-43(18-20-44)36-31-9-4-5-13-46(31)24-39-36/h2-3,7-8,10,12,16,21-22,24,41H,4-6,9,11,13-15,17-20,23H2,1H3
InChIKeyMIHFPOZQBGMNTR-UHFFFAOYSA-N
MW677.79 g/mol
LogP4.78
Rot. Bonds8

About 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-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-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171018) has the molecular formula C37H40FN9O3 and a molecular weight of 677.79 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-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-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177171018
Molecular FormulaC37H40FN9O3
Molecular Weight677.79 g/mol
Exact Mass677.32
IUPAC Name1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-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(c4ncn5c4CCCC5)CC3)cc12
InChIInChI=1S/C37H40FN9O3/c1-50-32-10-3-2-8-26(32)28-21-27(25-7-6-14-45(23-25)33(48)11-15-47-16-12-40-42-47)34(38)35-29(28)22-30(41-35)37(49)44-19-17-43(18-20-44)36-31-9-4-5-13-46(31)24-39-36/h2-3,7-8,10,12,16,21-22,24,41H,4-6,9,11,13-15,17-20,23H2,1H3
InChIKeyMIHFPOZQBGMNTR-UHFFFAOYSA-N
XLogP4.78
TPSA117.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.79
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-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
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide
CID 122178613
(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
US20240025884, Example 481
CID 170672844
US20240025884, Example 395
CID 170673134
US20240025884, Example 403
CID 170673135
US20240025884, Example 406
CID 170672829
US20240025884, Example 435
CID 170672923
US20240025884, Example 445
CID 170673159
US20240025884, Example 438
CID 170673174

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-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-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171018) is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-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-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-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-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-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(c4ncn5c4CCCC5)CC3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-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 MIHFPOZQBGMNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN9O3/c1-50-32-10-3-2-8-26(32)28-21-27(25-7-6-14-45(23-25)33(48)11-15-47-16-12-40-42-47)34(38)35-29(28)22-30(41-35)37(49)44-19-17-43(18-20-44)36-31-9-4-5-13-46(31)24-39-36/h2-3,7-8,10,12,16,21-22,24,41H,4-6,9,11,13-15,17-20,23H2,1H3.
What are the key properties of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-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-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-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 677.79 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 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-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-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 177171018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).