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

C32H31FN8O3 — CID 177169853

IUPAC1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-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)N3Cc4ncn(C)c4C3)cc12
InChIInChI=1S/C32H31FN8O3/c1-38-19-34-26-17-40(18-27(26)38)32(43)25-15-24-23(21-7-3-4-8-28(21)44-2)14-22(30(33)31(24)36-25)20-6-5-11-39(16-20)29(42)9-12-41-13-10-35-37-41/h3-4,6-8,10,13-15,19,36H,5,9,11-12,16-18H2,1-2H3
InChIKeyVOYBFIQYRUTXPC-UHFFFAOYSA-N
MW594.65 g/mol
LogP4.17
Rot. Bonds7

About 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-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-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177169853) has the molecular formula C32H31FN8O3 and a molecular weight of 594.65 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-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-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177169853
Molecular FormulaC32H31FN8O3
Molecular Weight594.65 g/mol
Exact Mass594.25
IUPAC Name1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-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)N3Cc4ncn(C)c4C3)cc12
InChIInChI=1S/C32H31FN8O3/c1-38-19-34-26-17-40(18-27(26)38)32(43)25-15-24-23(21-7-3-4-8-28(21)44-2)14-22(30(33)31(24)36-25)20-6-5-11-39(16-20)29(42)9-12-41-13-10-35-37-41/h3-4,6-8,10,13-15,19,36H,5,9,11-12,16-18H2,1-2H3
InChIKeyVOYBFIQYRUTXPC-UHFFFAOYSA-N
XLogP4.17
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-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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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-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-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177169853) is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-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-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-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-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-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)N3Cc4ncn(C)c4C3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is VOYBFIQYRUTXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O3/c1-38-19-34-26-17-40(18-27(26)38)32(43)25-15-24-23(21-7-3-4-8-28(21)44-2)14-22(30(33)31(24)36-25)20-6-5-11-39(16-20)29(42)9-12-41-13-10-35-37-41/h3-4,6-8,10,13-15,19,36H,5,9,11-12,16-18H2,1-2H3.
What are the key properties of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-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-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 594.65 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177169853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).