2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C23H18ClF3N6O — CID 156830068

IUPAC2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESC[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(Cl)cc2c1
InChIInChI=1S/C23H18ClF3N6O/c1-13(21-29-7-2-8-30-21)33(12-17-5-4-16(11-31-17)23(25,26)27)22(34)14-3-6-19-15(9-14)10-18(24)20(28)32-19/h2-11,13H,12H2,1H3,(H2,28,32)/t13-/m1/s1
InChIKeyJWMMDOQBUUGVSI-CYBMUJFWSA-N
MW486.89 g/mol
LogP5.08
Rot. Bonds5

About 2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830068) has the molecular formula C23H18ClF3N6O and a molecular weight of 486.89 g/mol. Its IUPAC name is 2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
PubChem CID156830068
Molecular FormulaC23H18ClF3N6O
Molecular Weight486.89 g/mol
Exact Mass486.12
IUPAC Name2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESC[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(Cl)cc2c1
InChIInChI=1S/C23H18ClF3N6O/c1-13(21-29-7-2-8-30-21)33(12-17-5-4-16(11-31-17)23(25,26)27)22(34)14-3-6-19-15(9-14)10-18(24)20(28)32-19/h2-11,13H,12H2,1H3,(H2,28,32)/t13-/m1/s1
InChIKeyJWMMDOQBUUGVSI-CYBMUJFWSA-N
XLogP5.08
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.89
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830068) is 2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(Cl)cc2c1.
What is the InChIKey of 2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The InChIKey is JWMMDOQBUUGVSI-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18ClF3N6O/c1-13(21-29-7-2-8-30-21)33(12-17-5-4-16(11-31-17)23(25,26)27)22(34)14-3-6-19-15(9-14)10-18(24)20(28)32-19/h2-11,13H,12H2,1H3,(H2,28,32)/t13-/m1/s1.
What are the key properties of 2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 486.89 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).