4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide

C33H37FN6O3 — CID 69226024

IUPAC4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESCC(=O)N1CCC(C2C(=O)N(c3ccccc3C)Cc3ccc(NC4CCN(C(=O)Nc5ccc(F)cc5)CC4)nc32)C1
InChIInChI=1S/C33H37FN6O3/c1-21-5-3-4-6-28(21)40-20-24-7-12-29(37-31(24)30(32(40)42)23-13-16-39(19-23)22(2)41)35-27-14-17-38(18-15-27)33(43)36-26-10-8-25(34)9-11-26/h3-12,23,27,30H,13-20H2,1-2H3,(H,35,37)(H,36,43)
InChIKeyAFTOXJVSTSTYHB-UHFFFAOYSA-N
MW584.70 g/mol
LogP5.14
Rot. Bonds5

About 4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide

4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide (PubChem CID 69226024) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is 4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide
PubChem CID69226024
Molecular FormulaC33H37FN6O3
Molecular Weight584.70 g/mol
Exact Mass584.29
IUPAC Name4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide
SMILESCC(=O)N1CCC(C2C(=O)N(c3ccccc3C)Cc3ccc(NC4CCN(C(=O)Nc5ccc(F)cc5)CC4)nc32)C1
InChIInChI=1S/C33H37FN6O3/c1-21-5-3-4-6-28(21)40-20-24-7-12-29(37-31(24)30(32(40)42)23-13-16-39(19-23)22(2)41)35-27-14-17-38(18-15-27)33(43)36-26-10-8-25(34)9-11-26/h3-12,23,27,30H,13-20H2,1-2H3,(H,35,37)(H,36,43)
InChIKeyAFTOXJVSTSTYHB-UHFFFAOYSA-N
XLogP5.14
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide (CID 69226024) is 4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide is CC(=O)N1CCC(C2C(=O)N(c3ccccc3C)Cc3ccc(NC4CCN(C(=O)Nc5ccc(F)cc5)CC4)nc32)C1.
What is the InChIKey of 4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide?
The InChIKey is AFTOXJVSTSTYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-21-5-3-4-6-28(21)40-20-24-7-12-29(37-31(24)30(32(40)42)23-13-16-39(19-23)22(2)41)35-27-14-17-38(18-15-27)33(43)36-26-10-8-25(34)9-11-26/h3-12,23,27,30H,13-20H2,1-2H3,(H,35,37)(H,36,43).
What are the key properties of 4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide?
4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 584.70 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(1-acetylpyrrolidin-3-yl)-6-(2-methylphenyl)-7-oxo-5,8-dihydro-1,6-naphthyridin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 69226024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).