3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione

C34H35F2N5O2 — CID 177017391

About 3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione

3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione (PubChem CID 177017391) has the molecular formula C34H35F2N5O2 and a molecular weight of 583.68 g/mol. Its IUPAC name is 3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
• PubChem CID: 177017391
• Molecular Formula: C34H35F2N5O2
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.28
• IUPAC Name: 3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
• SMILES: CC1(C)CN(Cc2ccc(-c3ccn(C4CC4)n3)c(F)c2)CCC1c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F
• InChI: InChI=1S/C34H35F2N5O2/c1-34(2)19-40(18-20-3-6-25(28(35)15-20)30-12-14-41(39-30)22-4-5-22)13-11-27(34)24-7-9-29-26(32(24)36)16-21(17-37-29)23-8-10-31(42)38-33(23)43/h3,6-7,9,12,14-17,22-23,27H,4-5,8,10-11,13,18-19H2,1-2H3,(H,38,42,43)
• InChIKey: KYDBIKGYMBGNOY-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione (CID 177017391) is 3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione is CC1(C)CN(Cc2ccc(-c3ccn(C4CC4)n3)c(F)c2)CCC1c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F.

What is the InChIKey of 3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?

The InChIKey is KYDBIKGYMBGNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N5O2/c1-34(2)19-40(18-20-3-6-25(28(35)15-20)30-12-14-41(39-30)22-4-5-22)13-11-27(34)24-7-9-29-26(32(24)36)16-21(17-37-29)23-8-10-31(42)38-33(23)43/h3,6-7,9,12,14-17,22-23,27H,4-5,8,10-11,13,18-19H2,1-2H3,(H,38,42,43).

What are the key properties of 3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?

3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione has a molecular weight of 583.68 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177017391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).