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

C28H27FN6O3 — CID 177170043

About 1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-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-[7-fluoro-4-(3-methoxy-4-pyridinyl)-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 177170043) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-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-[7-fluoro-4-(3-methoxy-4-pyridinyl)-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: 177170043
• Molecular Formula: C28H27FN6O3
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.21
• IUPAC Name: 1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-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: COc1cnccc1-c1cc(C2=CCCN(C(C)=O)C2)c(F)c2[nH]c(C(=O)N3Cc4cnn(C)c4C3)cc12
• InChI: InChI=1S/C28H27FN6O3/c1-16(36)34-8-4-5-17(13-34)20-9-21(19-6-7-30-12-25(19)38-3)22-10-23(32-27(22)26(20)29)28(37)35-14-18-11-31-33(2)24(18)15-35/h5-7,9-12,32H,4,8,13-15H2,1-3H3
• InChIKey: XNTDHCKNXSFMLZ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-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-[7-fluoro-4-(3-methoxy-4-pyridinyl)-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 177170043) is 1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-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-[7-fluoro-4-(3-methoxy-4-pyridinyl)-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-[7-fluoro-4-(3-methoxy-4-pyridinyl)-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 COc1cnccc1-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-[7-fluoro-4-(3-methoxy-4-pyridinyl)-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 XNTDHCKNXSFMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-16(36)34-8-4-5-17(13-34)20-9-21(19-6-7-30-12-25(19)38-3)22-10-23(32-27(22)26(20)29)28(37)35-14-18-11-31-33(2)24(18)15-35/h5-7,9-12,32H,4,8,13-15H2,1-3H3.

What are the key properties of 1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-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-[7-fluoro-4-(3-methoxy-4-pyridinyl)-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 514.56 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-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 177170043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).