2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C28H24F3N5O3 — CID 156830502

IUPAC2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)C(C)c3ccc4c(c3)NC(=O)CO4)ccc2nc1N
InChIInChI=1S/C28H24F3N5O3/c1-15-9-19-10-18(3-7-22(19)35-26(15)32)27(38)36(13-21-6-5-20(12-33-21)28(29,30)31)16(2)17-4-8-24-23(11-17)34-25(37)14-39-24/h3-12,16H,13-14H2,1-2H3,(H2,32,35)(H,34,37)
InChIKeyGSMXGVDXXGMZEN-UHFFFAOYSA-N
MW535.53 g/mol
LogP5.27
Rot. Bonds5

About 2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830502) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
PubChem CID156830502
Molecular FormulaC28H24F3N5O3
Molecular Weight535.53 g/mol
Exact Mass535.18
IUPAC Name2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)C(C)c3ccc4c(c3)NC(=O)CO4)ccc2nc1N
InChIInChI=1S/C28H24F3N5O3/c1-15-9-19-10-18(3-7-22(19)35-26(15)32)27(38)36(13-21-6-5-20(12-33-21)28(29,30)31)16(2)17-4-8-24-23(11-17)34-25(37)14-39-24/h3-12,16H,13-14H2,1-2H3,(H2,32,35)(H,34,37)
InChIKeyGSMXGVDXXGMZEN-UHFFFAOYSA-N
XLogP5.27
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830502) is 2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)C(C)c3ccc4c(c3)NC(=O)CO4)ccc2nc1N.
What is the InChIKey of 2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The InChIKey is GSMXGVDXXGMZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c1-15-9-19-10-18(3-7-22(19)35-26(15)32)27(38)36(13-21-6-5-20(12-33-21)28(29,30)31)16(2)17-4-8-24-23(11-17)34-25(37)14-39-24/h3-12,16H,13-14H2,1-2H3,(H2,32,35)(H,34,37).
What are the key properties of 2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 535.53 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).