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

C21H21F3N4O2 — CID 138634367

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cn2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)16-5-6-19-26-18(13-28(19)11-16)20(30)25-9-17(29)12-27-8-7-14-3-1-2-4-15(14)10-27/h1-6,11,13,17,29H,7-10,12H2,(H,25,30)/t17-/m0/s1
InChIKeyBBWOALSAXDLCTK-KRWDZBQOSA-N
MW418.42 g/mol
LogP2.50
Rot. Bonds5

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 138634367) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID138634367
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cn2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)16-5-6-19-26-18(13-28(19)11-16)20(30)25-9-17(29)12-27-8-7-14-3-1-2-4-15(14)10-27/h1-6,11,13,17,29H,7-10,12H2,(H,25,30)/t17-/m0/s1
InChIKeyBBWOALSAXDLCTK-KRWDZBQOSA-N
XLogP2.50
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide (CID 138634367) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cn2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is BBWOALSAXDLCTK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c22-21(23,24)16-5-6-19-26-18(13-28(19)11-16)20(30)25-9-17(29)12-27-8-7-14-3-1-2-4-15(14)10-27/h1-6,11,13,17,29H,7-10,12H2,(H,25,30)/t17-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 138634367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).