4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide

C23H26F2N4O2 — CID 138559080

IUPAC4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)C4CCC(N(C)CC(F)F)CC4)cc3c2)o1
InChIInChI=1S/C23H26F2N4O2/c1-14-26-12-20(31-14)16-3-4-17-11-27-22(10-18(17)9-16)28-23(30)15-5-7-19(8-6-15)29(2)13-21(24)25/h3-4,9-12,15,19,21H,5-8,13H2,1-2H3,(H,27,28,30)
InChIKeyNTRDEADRYYOOMO-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.89
Rot. Bonds6

About 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide

4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide (PubChem CID 138559080) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
PubChem CID138559080
Molecular FormulaC23H26F2N4O2
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)C4CCC(N(C)CC(F)F)CC4)cc3c2)o1
InChIInChI=1S/C23H26F2N4O2/c1-14-26-12-20(31-14)16-3-4-17-11-27-22(10-18(17)9-16)28-23(30)15-5-7-19(8-6-15)29(2)13-21(24)25/h3-4,9-12,15,19,21H,5-8,13H2,1-2H3,(H,27,28,30)
InChIKeyNTRDEADRYYOOMO-UHFFFAOYSA-N
XLogP4.89
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide (CID 138559080) is 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide is Cc1ncc(-c2ccc3cnc(NC(=O)C4CCC(N(C)CC(F)F)CC4)cc3c2)o1.
What is the InChIKey of 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The InChIKey is NTRDEADRYYOOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2/c1-14-26-12-20(31-14)16-3-4-17-11-27-22(10-18(17)9-16)28-23(30)15-5-7-19(8-6-15)29(2)13-21(24)25/h3-4,9-12,15,19,21H,5-8,13H2,1-2H3,(H,27,28,30).
What are the key properties of 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 428.48 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 138559080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).