1-[5-[4-(3-ethyl-4-pyridinyl)-7-fluoro-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C29H29FN6O2 — CID 177170593

About 1-[5-[4-(3-ethyl-4-pyridinyl)-7-fluoro-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[4-(3-ethyl-4-pyridinyl)-7-fluoro-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 177170593) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 1-[5-[4-(3-ethyl-4-pyridinyl)-7-fluoro-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[4-(3-ethyl-4-pyridinyl)-7-fluoro-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 177170593
• Molecular Formula: C29H29FN6O2
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.23
• IUPAC Name: 1-[5-[4-(3-ethyl-4-pyridinyl)-7-fluoro-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: CCc1cnccc1-c1cc(C2=CCCN(C(C)=O)C2)c(F)c2[nH]c(C(=O)N3Cc4cnn(C)c4C3)cc12
• InChI: InChI=1S/C29H29FN6O2/c1-4-18-12-31-8-7-21(18)23-10-22(19-6-5-9-35(14-19)17(2)37)27(30)28-24(23)11-25(33-28)29(38)36-15-20-13-32-34(3)26(20)16-36/h6-8,10-13,33H,4-5,9,14-16H2,1-3H3
• InChIKey: IRUXFNBMTQNFKF-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(3-ethyl-4-pyridinyl)-7-fluoro-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[5-[4-(3-ethyl-4-pyridinyl)-7-fluoro-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 177170593) is 1-[5-[4-(3-ethyl-4-pyridinyl)-7-fluoro-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[5-[4-(3-ethyl-4-pyridinyl)-7-fluoro-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[5-[4-(3-ethyl-4-pyridinyl)-7-fluoro-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CCc1cnccc1-c1cc(C2=CCCN(C(C)=O)C2)c(F)c2[nH]c(C(=O)N3Cc4cnn(C)c4C3)cc12.

What is the InChIKey of 1-[5-[4-(3-ethyl-4-pyridinyl)-7-fluoro-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is IRUXFNBMTQNFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-4-18-12-31-8-7-21(18)23-10-22(19-6-5-9-35(14-19)17(2)37)27(30)28-24(23)11-25(33-28)29(38)36-15-20-13-32-34(3)26(20)16-36/h6-8,10-13,33H,4-5,9,14-16H2,1-3H3.

What are the key properties of 1-[5-[4-(3-ethyl-4-pyridinyl)-7-fluoro-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[5-[4-(3-ethyl-4-pyridinyl)-7-fluoro-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 512.59 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(3-ethyl-4-pyridinyl)-7-fluoro-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 177170593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).