2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C23H23F3N4O3 — CID 156830326

IUPAC2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H]3CCOC[C@@H]3O)ccc2nc1N
InChIInChI=1S/C23H23F3N4O3/c1-13-8-15-9-14(2-5-18(15)29-21(13)27)22(32)30(19-6-7-33-12-20(19)31)11-17-4-3-16(10-28-17)23(24,25)26/h2-5,8-10,19-20,31H,6-7,11-12H2,1H3,(H2,27,29)/t19-,20-/m0/s1
InChIKeyUIIAOXNZNQOQRT-PMACEKPBSA-N
MW460.46 g/mol
LogP3.33
Rot. Bonds4

About 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830326) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
PubChem CID156830326
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H]3CCOC[C@@H]3O)ccc2nc1N
InChIInChI=1S/C23H23F3N4O3/c1-13-8-15-9-14(2-5-18(15)29-21(13)27)22(32)30(19-6-7-33-12-20(19)31)11-17-4-3-16(10-28-17)23(24,25)26/h2-5,8-10,19-20,31H,6-7,11-12H2,1H3,(H2,27,29)/t19-,20-/m0/s1
InChIKeyUIIAOXNZNQOQRT-PMACEKPBSA-N
XLogP3.33
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[(3S,4S)-4-methoxyoxan-3-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156831050
2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830684
2-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830258
2-amino-N-[(5S)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830949
2-amino-3-methyl-N-[(1R)-1-(oxan-4-yl)propyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830827
2-amino-N-[(4R)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830726
4-amino-N-[(3S,4R)-3-methoxyoxan-4-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 167085268
2-amino-3-methyl-N-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830050
2-amino-3-methyl-N-[(1R,3S)-3-methyl-2,3-dihydro-1H-inden-1-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830402
2-amino-3-methyl-N-[(4R)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830169
2-amino-3-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830781
2-amino-3-bromo-N-(2-methylcyclopentyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 166719436

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830326) is 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H]3CCOC[C@@H]3O)ccc2nc1N.
What is the InChIKey of 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The InChIKey is UIIAOXNZNQOQRT-PMACEKPBSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-13-8-15-9-14(2-5-18(15)29-21(13)27)22(32)30(19-6-7-33-12-20(19)31)11-17-4-3-16(10-28-17)23(24,25)26/h2-5,8-10,19-20,31H,6-7,11-12H2,1H3,(H2,27,29)/t19-,20-/m0/s1.
What are the key properties of 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).