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

C21H22F2N4O2 — CID 138634515

IUPAC6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cn2cc(C(F)F)ccc2n1
InChIInChI=1S/C21H22F2N4O2/c22-20(23)16-5-6-19-25-18(13-27(19)11-16)21(29)24-9-17(28)12-26-8-7-14-3-1-2-4-15(14)10-26/h1-6,11,13,17,20,28H,7-10,12H2,(H,24,29)/t17-/m0/s1
InChIKeyYSXDHBCEMDOHRO-KRWDZBQOSA-N
MW400.43 g/mol
LogP2.42
Rot. Bonds6

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

6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 138634515) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID138634515
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cn2cc(C(F)F)ccc2n1
InChIInChI=1S/C21H22F2N4O2/c22-20(23)16-5-6-19-25-18(13-27(19)11-16)21(29)24-9-17(28)12-26-8-7-14-3-1-2-4-15(14)10-26/h1-6,11,13,17,20,28H,7-10,12H2,(H,24,29)/t17-/m0/s1
InChIKeyYSXDHBCEMDOHRO-KRWDZBQOSA-N
XLogP2.42
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634378
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-(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
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
6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 165172947

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of 6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide (CID 138634515) is 6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cn2cc(C(F)F)ccc2n1.
What is the InChIKey of 6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is YSXDHBCEMDOHRO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c22-20(23)16-5-6-19-25-18(13-27(19)11-16)21(29)24-9-17(28)12-26-8-7-14-3-1-2-4-15(14)10-26/h1-6,11,13,17,20,28H,7-10,12H2,(H,24,29)/t17-/m0/s1.
What are the key properties of 6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide?
6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 400.43 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 138634515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).