N-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide

C25H27F3N4O3 — CID 138646176

IUPACN-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
SMILESCC1(C)O[C@@H](CNC(=O)c2cn3cc(C(F)(F)F)ccc3n2)[C@H](CN2CCc3ccccc3C2)O1
InChIInChI=1S/C25H27F3N4O3/c1-24(2)34-20(21(35-24)15-31-10-9-16-5-3-4-6-17(16)12-31)11-29-23(33)19-14-32-13-18(25(26,27)28)7-8-22(32)30-19/h3-8,13-14,20-21H,9-12,15H2,1-2H3,(H,29,33)/t20-,21-/m0/s1
InChIKeyKLDGLJZAOMOBGN-SFTDATJTSA-N
MW488.51 g/mol
LogP3.66
Rot. Bonds5

About N-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide

N-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 138646176) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID138646176
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC NameN-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
SMILESCC1(C)O[C@@H](CNC(=O)c2cn3cc(C(F)(F)F)ccc3n2)[C@H](CN2CCc3ccccc3C2)O1
InChIInChI=1S/C25H27F3N4O3/c1-24(2)34-20(21(35-24)15-31-10-9-16-5-3-4-6-17(16)12-31)11-29-23(33)19-14-32-13-18(25(26,27)28)7-8-22(32)30-19/h3-8,13-14,20-21H,9-12,15H2,1-2H3,(H,29,33)/t20-,21-/m0/s1
InChIKeyKLDGLJZAOMOBGN-SFTDATJTSA-N
XLogP3.66
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide (CID 138646176) is N-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide is CC1(C)O[C@@H](CNC(=O)c2cn3cc(C(F)(F)F)ccc3n2)[C@H](CN2CCc3ccccc3C2)O1.
What is the InChIKey of N-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is KLDGLJZAOMOBGN-SFTDATJTSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-24(2)34-20(21(35-24)15-31-10-9-16-5-3-4-6-17(16)12-31)11-29-23(33)19-14-32-13-18(25(26,27)28)7-8-22(32)30-19/h3-8,13-14,20-21H,9-12,15H2,1-2H3,(H,29,33)/t20-,21-/m0/s1.
What are the key properties of N-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
N-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 488.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 138646176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).