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

C24H21F3N6O — CID 156830143

IUPAC2-amino-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N
InChIInChI=1S/C24H21F3N6O/c1-14-10-17-11-16(4-7-20(17)32-21(14)28)23(34)33(15(2)22-29-8-3-9-30-22)13-19-6-5-18(12-31-19)24(25,26)27/h3-12,15H,13H2,1-2H3,(H2,28,32)/t15-/m1/s1
InChIKeyQRZCNKOBDDQUAP-OAHLLOKOSA-N
MW466.47 g/mol
LogP4.73
Rot. Bonds5

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

2-amino-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830143) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
PubChem CID156830143
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name2-amino-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N
InChIInChI=1S/C24H21F3N6O/c1-14-10-17-11-16(4-7-20(17)32-21(14)28)23(34)33(15(2)22-29-8-3-9-30-22)13-19-6-5-18(12-31-19)24(25,26)27/h3-12,15H,13H2,1-2H3,(H2,28,32)/t15-/m1/s1
InChIKeyQRZCNKOBDDQUAP-OAHLLOKOSA-N
XLogP4.73
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830143) is 2-amino-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N.
What is the InChIKey of 2-amino-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The InChIKey is QRZCNKOBDDQUAP-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-14-10-17-11-16(4-7-20(17)32-21(14)28)23(34)33(15(2)22-29-8-3-9-30-22)13-19-6-5-18(12-31-19)24(25,26)27/h3-12,15H,13H2,1-2H3,(H2,28,32)/t15-/m1/s1.
What are the key properties of 2-amino-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
2-amino-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 466.47 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).