N-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide

C28H33F3N4O3 — CID 138663573

IUPACN-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
SMILESCC1[C@@H](CCN2CCc3ccccc3C2)OC(C)(C)O[C@@H]1CNC(=O)c1cn2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C28H33F3N4O3/c1-18-23(11-13-34-12-10-19-6-4-5-7-20(19)15-34)37-27(2,3)38-24(18)14-32-26(36)22-17-35-16-21(28(29,30)31)8-9-25(35)33-22/h4-9,16-18,23-24H,10-15H2,1-3H3,(H,32,36)/t18?,23-,24-/m1/s1
InChIKeyMJFDNUWMJILCSQ-VBTAZDKBSA-N
MW530.59 g/mol
LogP4.69
Rot. Bonds6

About N-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide

N-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 138663573) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID138663573
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC NameN-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
SMILESCC1[C@@H](CCN2CCc3ccccc3C2)OC(C)(C)O[C@@H]1CNC(=O)c1cn2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C28H33F3N4O3/c1-18-23(11-13-34-12-10-19-6-4-5-7-20(19)15-34)37-27(2,3)38-24(18)14-32-26(36)22-17-35-16-21(28(29,30)31)8-9-25(35)33-22/h4-9,16-18,23-24H,10-15H2,1-3H3,(H,32,36)/t18?,23-,24-/m1/s1
InChIKeyMJFDNUWMJILCSQ-VBTAZDKBSA-N
XLogP4.69
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide (CID 138663573) is N-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide is CC1[C@@H](CCN2CCc3ccccc3C2)OC(C)(C)O[C@@H]1CNC(=O)c1cn2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of N-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is MJFDNUWMJILCSQ-VBTAZDKBSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-18-23(11-13-34-12-10-19-6-4-5-7-20(19)15-34)37-27(2,3)38-24(18)14-32-26(36)22-17-35-16-21(28(29,30)31)8-9-25(35)33-22/h4-9,16-18,23-24H,10-15H2,1-3H3,(H,32,36)/t18?,23-,24-/m1/s1.
What are the key properties of N-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide?
N-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 530.59 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 138663573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).