2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide

C₂₄H₂₀ClF₃N₆O — CID 156830856

About 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide

2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide (PubChem CID 156830856) has the molecular formula C₂₄H₂₀ClF₃N₆O and a molecular weight of 500.91 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide
• PubChem CID: 156830856
• Molecular Formula: C₂₄H₂₀ClF₃N₆O
• Molecular Weight: 500.91 g/mol
• Exact Mass: 500.13
• IUPAC Name: 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide
• SMILES: Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)nn3)[C@H](C)c3ncccc3Cl)ccc2nc1N
• InChI: InChI=1S/C24H20ClF3N6O/c1-13-10-16-11-15(5-7-19(16)31-22(13)29)23(35)34(14(2)21-18(25)4-3-9-30-21)12-17-6-8-20(33-32-17)24(26,27)28/h3-11,14H,12H2,1-2H3,(H2,29,31)/t14-/m1/s1
• InChIKey: SBEFRJWHHPHDSD-CQSZACIVSA-N
• XLogP: 5.39
• TPSA: 97.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.91
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide (CID 156830856) is 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide.

What is the SMILES notation for 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide?

The canonical SMILES for 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)nn3)[C@H](C)c3ncccc3Cl)ccc2nc1N.

What is the InChIKey of 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide?

The InChIKey is SBEFRJWHHPHDSD-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20ClF3N6O/c1-13-10-16-11-15(5-7-19(16)31-22(13)29)23(35)34(14(2)21-18(25)4-3-9-30-21)12-17-6-8-20(33-32-17)24(26,27)28/h3-11,14H,12H2,1-2H3,(H2,29,31)/t14-/m1/s1.

What are the key properties of 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide?

2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide has a molecular weight of 500.91 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156830856 — identifiers, structure, computed properties (public domain)

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