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

C25H25F3N6O — CID 166710055

IUPAC2-amino-3-methyl-N-[(3R)-3-pyrazol-1-ylbutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(CC[C@@H](C)n3cccn3)Cc3ccc(C(F)(F)F)cn3)ccc2nc1N
InChIInChI=1S/C25H25F3N6O/c1-16-12-19-13-18(4-7-22(19)32-23(16)29)24(35)33(11-8-17(2)34-10-3-9-31-34)15-21-6-5-20(14-30-21)25(26,27)28/h3-7,9-10,12-14,17H,8,11,15H2,1-2H3,(H2,29,32)/t17-/m1/s1
InChIKeyOCCVVOGRHFJHMC-QGZVFWFLSA-N
MW482.51 g/mol
LogP5.03
Rot. Bonds7

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

2-amino-3-methyl-N-[(3R)-3-pyrazol-1-ylbutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 166710055) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[(3R)-3-pyrazol-1-ylbutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-3-methyl-N-[(3R)-3-pyrazol-1-ylbutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
PubChem CID166710055
Molecular FormulaC25H25F3N6O
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name2-amino-3-methyl-N-[(3R)-3-pyrazol-1-ylbutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(CC[C@@H](C)n3cccn3)Cc3ccc(C(F)(F)F)cn3)ccc2nc1N
InChIInChI=1S/C25H25F3N6O/c1-16-12-19-13-18(4-7-22(19)32-23(16)29)24(35)33(11-8-17(2)34-10-3-9-31-34)15-21-6-5-20(14-30-21)25(26,27)28/h3-7,9-10,12-14,17H,8,11,15H2,1-2H3,(H2,29,32)/t17-/m1/s1
InChIKeyOCCVVOGRHFJHMC-QGZVFWFLSA-N
XLogP5.03
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.03
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-[(3R)-3-pyrazol-1-ylbutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-3-methyl-N-[(3R)-3-pyrazol-1-ylbutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 166710055) is 2-amino-3-methyl-N-[(3R)-3-pyrazol-1-ylbutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-3-methyl-N-[(3R)-3-pyrazol-1-ylbutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-3-methyl-N-[(3R)-3-pyrazol-1-ylbutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(CC[C@@H](C)n3cccn3)Cc3ccc(C(F)(F)F)cn3)ccc2nc1N.
What is the InChIKey of 2-amino-3-methyl-N-[(3R)-3-pyrazol-1-ylbutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The InChIKey is OCCVVOGRHFJHMC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25F3N6O/c1-16-12-19-13-18(4-7-22(19)32-23(16)29)24(35)33(11-8-17(2)34-10-3-9-31-34)15-21-6-5-20(14-30-21)25(26,27)28/h3-7,9-10,12-14,17H,8,11,15H2,1-2H3,(H2,29,32)/t17-/m1/s1.
What are the key properties of 2-amino-3-methyl-N-[(3R)-3-pyrazol-1-ylbutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
2-amino-3-methyl-N-[(3R)-3-pyrazol-1-ylbutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 482.51 g/mol, XLogP of 5.03, 7 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-[(3R)-3-pyrazol-1-ylbutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 166710055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).