1-N-[4-[6-fluoro-7-[4-[[3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C52H52F2N10O6 — CID 172509966

About 1-N-[4-[6-fluoro-7-[4-[[3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[6-fluoro-7-[4-[[3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 172509966) has the molecular formula C52H52F2N10O6 and a molecular weight of 951.05 g/mol. Its IUPAC name is 1-N-[4-[6-fluoro-7-[4-[[3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[6-fluoro-7-[4-[[3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 172509966
• Molecular Formula: C52H52F2N10O6
• Molecular Weight: 951.05 g/mol
• Exact Mass: 950.40
• IUPAC Name: 1-N-[4-[6-fluoro-7-[4-[[3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: C=C1CCC(N2Cc3cc(NC(=O)CN4CC5CC(C4)N5CC4CCN(c5cc6nccc(Oc7ccc(NC(=O)C8(C(=O)Nc9ccc(F)cc9)CC8)cc7)c6cc5F)CC4)ncc3C2=O)C(=O)N1
• InChI: InChI=1S/C52H52F2N10O6/c1-30-2-11-43(48(66)57-30)64-26-32-20-46(56-24-40(32)49(64)67)60-47(65)29-61-27-36-21-37(28-61)63(36)25-31-13-18-62(19-14-31)44-23-42-39(22-41(44)54)45(12-17-55-42)70-38-9-7-35(8-10-38)59-51(69)52(15-16-52)50(68)58-34-5-3-33(53)4-6-34/h3-10,12,17,20,22-24,31,36-37,43H,1-2,11,13-16,18-19,21,25-29H2,(H,57,66)(H,58,68)(H,59,69)(H,56,60,65)
• InChIKey: RMAVINLUGRHYIV-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 181.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.05
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[6-fluoro-7-[4-[[3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[6-fluoro-7-[4-[[3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172509966) is 1-N-[4-[6-fluoro-7-[4-[[3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[6-fluoro-7-[4-[[3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[6-fluoro-7-[4-[[3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is C=C1CCC(N2Cc3cc(NC(=O)CN4CC5CC(C4)N5CC4CCN(c5cc6nccc(Oc7ccc(NC(=O)C8(C(=O)Nc9ccc(F)cc9)CC8)cc7)c6cc5F)CC4)ncc3C2=O)C(=O)N1.

What is the InChIKey of 1-N-[4-[6-fluoro-7-[4-[[3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is RMAVINLUGRHYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52F2N10O6/c1-30-2-11-43(48(66)57-30)64-26-32-20-46(56-24-40(32)49(64)67)60-47(65)29-61-27-36-21-37(28-61)63(36)25-31-13-18-62(19-14-31)44-23-42-39(22-41(44)54)45(12-17-55-42)70-38-9-7-35(8-10-38)59-51(69)52(15-16-52)50(68)58-34-5-3-33(53)4-6-34/h3-10,12,17,20,22-24,31,36-37,43H,1-2,11,13-16,18-19,21,25-29H2,(H,57,66)(H,58,68)(H,59,69)(H,56,60,65).

What are the key properties of 1-N-[4-[6-fluoro-7-[4-[[3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[6-fluoro-7-[4-[[3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 951.05 g/mol, XLogP of 6.42, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[6-fluoro-7-[4-[[3-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172509966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).