7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C31H39F2N7O3 — CID 154991926

About 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 154991926) has the molecular formula C31H39F2N7O3 and a molecular weight of 595.70 g/mol. Its IUPAC name is 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 154991926
• Molecular Formula: C31H39F2N7O3
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.31
• IUPAC Name: 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• SMILES: C=CC(=O)N1C[C@H](N(C)c2nc(Nc3ccc(N4CCN(C5COC5)C[C@@H]4C)c(F)c3)c3c(c2F)CNC3=O)CC[C@@H]1C
• InChI: InChI=1S/C31H39F2N7O3/c1-5-26(41)40-15-21(8-6-18(40)2)37(4)30-28(33)23-13-34-31(42)27(23)29(36-30)35-20-7-9-25(24(32)12-20)39-11-10-38(14-19(39)3)22-16-43-17-22/h5,7,9,12,18-19,21-22H,1,6,8,10-11,13-17H2,2-4H3,(H,34,42)(H,35,36)/t18-,19-,21+/m0/s1
• InChIKey: YOWNUZVBBVJAJP-IRFCIJBXSA-N
• XLogP: 3.26
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 154991926) is 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1C[C@H](N(C)c2nc(Nc3ccc(N4CCN(C5COC5)C[C@@H]4C)c(F)c3)c3c(c2F)CNC3=O)CC[C@@H]1C.

What is the InChIKey of 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The InChIKey is YOWNUZVBBVJAJP-IRFCIJBXSA-N. The full InChI is InChI=1S/C31H39F2N7O3/c1-5-26(41)40-15-21(8-6-18(40)2)37(4)30-28(33)23-13-34-31(42)27(23)29(36-30)35-20-7-9-25(24(32)12-20)39-11-10-38(14-19(39)3)22-16-43-17-22/h5,7,9,12,18-19,21-22H,1,6,8,10-11,13-17H2,2-4H3,(H,34,42)(H,35,36)/t18-,19-,21+/m0/s1.

What are the key properties of 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 595.70 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 154991926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).