2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C26H23F3N6O — CID 156830625

IUPAC2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@@H]3CCCc4nccnc43)ccc2nc1N
InChIInChI=1S/C26H23F3N6O/c1-15-11-17-12-16(5-8-20(17)34-24(15)30)25(36)35(14-19-7-6-18(13-33-19)26(27,28)29)22-4-2-3-21-23(22)32-10-9-31-21/h5-13,22H,2-4,14H2,1H3,(H2,30,34)/t22-/m1/s1
InChIKeyKFESNXUMABXWHY-JOCHJYFZSA-N
MW492.51 g/mol
LogP5.05
Rot. Bonds4

About 2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830625) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
PubChem CID156830625
Molecular FormulaC26H23F3N6O
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@@H]3CCCc4nccnc43)ccc2nc1N
InChIInChI=1S/C26H23F3N6O/c1-15-11-17-12-16(5-8-20(17)34-24(15)30)25(36)35(14-19-7-6-18(13-33-19)26(27,28)29)22-4-2-3-21-23(22)32-10-9-31-21/h5-13,22H,2-4,14H2,1H3,(H2,30,34)/t22-/m1/s1
InChIKeyKFESNXUMABXWHY-JOCHJYFZSA-N
XLogP5.05
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 55.05
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-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830625) is 2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@@H]3CCCc4nccnc43)ccc2nc1N.
What is the InChIKey of 2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The InChIKey is KFESNXUMABXWHY-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-15-11-17-12-16(5-8-20(17)34-24(15)30)25(36)35(14-19-7-6-18(13-33-19)26(27,28)29)22-4-2-3-21-23(22)32-10-9-31-21/h5-13,22H,2-4,14H2,1H3,(H2,30,34)/t22-/m1/s1.
What are the key properties of 2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 492.51 g/mol, XLogP of 5.05, 4 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-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).