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

C20H20F3N5O2 — CID 138634368

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cn2cc(C(F)(F)F)cnc2n1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)15-7-25-19-26-17(12-28(19)10-15)18(30)24-8-16(29)11-27-6-5-13-3-1-2-4-14(13)9-27/h1-4,7,10,12,16,29H,5-6,8-9,11H2,(H,24,30)/t16-/m0/s1
InChIKeyQHYDELMKGBHDFP-INIZCTEOSA-N
MW419.41 g/mol
LogP1.90
Rot. Bonds5

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxamide (PubChem CID 138634368) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
PubChem CID138634368
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cn2cc(C(F)(F)F)cnc2n1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)15-7-25-19-26-17(12-28(19)10-15)18(30)24-8-16(29)11-27-6-5-13-3-1-2-4-14(13)9-27/h1-4,7,10,12,16,29H,5-6,8-9,11H2,(H,24,30)/t16-/m0/s1
InChIKeyQHYDELMKGBHDFP-INIZCTEOSA-N
XLogP1.90
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]pyrimidine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxamide (CID 138634368) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-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]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cn2cc(C(F)(F)F)cnc2n1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is QHYDELMKGBHDFP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c21-20(22,23)15-7-25-19-26-17(12-28(19)10-15)18(30)24-8-16(29)11-27-6-5-13-3-1-2-4-14(13)9-27/h1-4,7,10,12,16,29H,5-6,8-9,11H2,(H,24,30)/t16-/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]pyrimidine-2-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]pyrimidine-2-carboxamide is sourced from PubChem (CID 138634368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).