2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C23H22BrF3N4O — CID 166719436

IUPAC2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCC1CCCC1N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(Br)cc2c1
InChIInChI=1S/C23H22BrF3N4O/c1-13-3-2-4-20(13)31(12-17-7-6-16(11-29-17)23(25,26)27)22(32)14-5-8-19-15(9-14)10-18(24)21(28)30-19/h5-11,13,20H,2-4,12H2,1H3,(H2,28,30)
InChIKeyWDLUIMIJXHVQSG-UHFFFAOYSA-N
MW507.35 g/mol
LogP5.82
Rot. Bonds4

About 2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 166719436) has the molecular formula C23H22BrF3N4O and a molecular weight of 507.35 g/mol. Its IUPAC name is 2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
PubChem CID166719436
Molecular FormulaC23H22BrF3N4O
Molecular Weight507.35 g/mol
Exact Mass506.09
IUPAC Name2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCC1CCCC1N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(Br)cc2c1
InChIInChI=1S/C23H22BrF3N4O/c1-13-3-2-4-20(13)31(12-17-7-6-16(11-29-17)23(25,26)27)22(32)14-5-8-19-15(9-14)10-18(24)21(28)30-19/h5-11,13,20H,2-4,12H2,1H3,(H2,28,30)
InChIKeyWDLUIMIJXHVQSG-UHFFFAOYSA-N
XLogP5.82
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.35
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 166719436) is 2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is CC1CCCC1N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(Br)cc2c1.
What is the InChIKey of 2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The InChIKey is WDLUIMIJXHVQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3N4O/c1-13-3-2-4-20(13)31(12-17-7-6-16(11-29-17)23(25,26)27)22(32)14-5-8-19-15(9-14)10-18(24)21(28)30-19/h5-11,13,20H,2-4,12H2,1H3,(H2,28,30).
What are the key properties of 2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 507.35 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 166719436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).