N-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide

C22H23F3N4O3 — CID 138634493

IUPACN-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NC[C@H](O)[C@@H](O)CN1CCc2ccccc2C1)c1cn2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C22H23F3N4O3/c23-22(24,25)16-5-6-20-27-17(12-29(20)11-16)21(32)26-9-18(30)19(31)13-28-8-7-14-3-1-2-4-15(14)10-28/h1-6,11-12,18-19,30-31H,7-10,13H2,(H,26,32)/t18-,19-/m0/s1
InChIKeyTUMWUTXMPANHDZ-OALUTQOASA-N
MW448.45 g/mol
LogP1.86
Rot. Bonds6

About N-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide

N-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 138634493) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is N-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID138634493
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC NameN-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NC[C@H](O)[C@@H](O)CN1CCc2ccccc2C1)c1cn2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C22H23F3N4O3/c23-22(24,25)16-5-6-20-27-17(12-29(20)11-16)21(32)26-9-18(30)19(31)13-28-8-7-14-3-1-2-4-15(14)10-28/h1-6,11-12,18-19,30-31H,7-10,13H2,(H,26,32)/t18-,19-/m0/s1
InChIKeyTUMWUTXMPANHDZ-OALUTQOASA-N
XLogP1.86
TPSA90.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,1-difluoroethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 154698469
6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634378
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-propan-2-ylimidazo[1,2-a]pyridine-2-carboxamide
CID 138664084
6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634515
6-(3,5-difluorophenyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634470
methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 138663498
6-(azetidine-1-carbonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634459
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide
CID 138646158
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 138634556
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methyl-6-oxo-3-pyridinyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 138663773
6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634388
6-[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634527

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide (CID 138634493) is N-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide is O=C(NC[C@H](O)[C@@H](O)CN1CCc2ccccc2C1)c1cn2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of N-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is TUMWUTXMPANHDZ-OALUTQOASA-N. The full InChI is InChI=1S/C22H23F3N4O3/c23-22(24,25)16-5-6-20-27-17(12-29(20)11-16)21(32)26-9-18(30)19(31)13-28-8-7-14-3-1-2-4-15(14)10-28/h1-6,11-12,18-19,30-31H,7-10,13H2,(H,26,32)/t18-,19-/m0/s1.
What are the key properties of N-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
N-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 448.45 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 138634493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).