2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

C₃₂H₃₀F₂N₄O₂ — CID 121321243

About 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 121321243) has the molecular formula C₃₂H₃₀F₂N₄O₂ and a molecular weight of 540.61 g/mol. Its IUPAC name is 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 121321243
• Molecular Formula: C₃₂H₃₀F₂N₄O₂
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.23
• IUPAC Name: 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
• SMILES: CC(C)Oc1cc(CNc2ncccc2C(=O)NCc2ccc(F)c(F)c2)cc(C2=CC=C3N=CC=CC3C2)c1
• InChI: InChI=1S/C32H30F2N4O2/c1-20(2)40-26-14-22(13-25(17-26)23-8-10-30-24(16-23)5-3-11-35-30)19-37-31-27(6-4-12-36-31)32(39)38-18-21-7-9-28(33)29(34)15-21/h3-15,17,20,24H,16,18-19H2,1-2H3,(H,36,37)(H,38,39)
• InChIKey: QQYGFTIUHWVBIY-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 121321243) is 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is CC(C)Oc1cc(CNc2ncccc2C(=O)NCc2ccc(F)c(F)c2)cc(C2=CC=C3N=CC=CC3C2)c1.

What is the InChIKey of 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?

The InChIKey is QQYGFTIUHWVBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O2/c1-20(2)40-26-14-22(13-25(17-26)23-8-10-30-24(16-23)5-3-11-35-30)19-37-31-27(6-4-12-36-31)32(39)38-18-21-7-9-28(33)29(34)15-21/h3-15,17,20,24H,16,18-19H2,1-2H3,(H,36,37)(H,38,39).

What are the key properties of 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?

2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 121321243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121321243 — identifiers, structure, computed properties (public domain)

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