N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine

C22H26F2N4O — CID 138580127

IUPACN-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine
SMILESCc1ncc(-c2ccc3cnc(NCC4CCC(NCC(F)F)CC4)cc3c2)o1
InChIInChI=1S/C22H26F2N4O/c1-14-25-12-20(29-14)16-4-5-17-11-28-22(9-18(17)8-16)27-10-15-2-6-19(7-3-15)26-13-21(23)24/h4-5,8-9,11-12,15,19,21,26H,2-3,6-7,10,13H2,1H3,(H,27,28)
InChIKeyXXLNPPXTNKYCAK-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.02
Rot. Bonds7

About N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine

N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine (PubChem CID 138580127) has the molecular formula C22H26F2N4O and a molecular weight of 400.47 g/mol. Its IUPAC name is N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine
PubChem CID138580127
Molecular FormulaC22H26F2N4O
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC NameN-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine
SMILESCc1ncc(-c2ccc3cnc(NCC4CCC(NCC(F)F)CC4)cc3c2)o1
InChIInChI=1S/C22H26F2N4O/c1-14-25-12-20(29-14)16-4-5-17-11-28-22(9-18(17)8-16)27-10-15-2-6-19(7-3-15)26-13-21(23)24/h4-5,8-9,11-12,15,19,21,26H,2-3,6-7,10,13H2,1H3,(H,27,28)
InChIKeyXXLNPPXTNKYCAK-UHFFFAOYSA-N
XLogP5.02
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
CID 138580286
(1R,5S)-3-(2,2-difluoroethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580317
4-(2-methoxyethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559234
4-amino-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559188
6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen
CID 142563028
(1S,5R)-3-(2,2-difluoroethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138586912
N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-morpholin-4-ylpiperidine-1-carboxamide
CID 138559178
4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide
CID 138587043
4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine
CID 142562747
(1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 138604876
4-N-(2,2-difluoroethyl)-1-N-[6-(2,6-dimethyl-3,4-dihydrothiopyran-2-yl)isoquinolin-3-yl]piperidine-1,4-diamine
CID 142562985
4-(2-fluoroethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]piperidine-1-carboxamide
CID 138588499

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine?
The IUPAC name of N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine (CID 138580127) is N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine?
The canonical SMILES for N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine is Cc1ncc(-c2ccc3cnc(NCC4CCC(NCC(F)F)CC4)cc3c2)o1.
What is the InChIKey of N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine?
The InChIKey is XXLNPPXTNKYCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O/c1-14-25-12-20(29-14)16-4-5-17-11-28-22(9-18(17)8-16)27-10-15-2-6-19(7-3-15)26-13-21(23)24/h4-5,8-9,11-12,15,19,21,26H,2-3,6-7,10,13H2,1H3,(H,27,28).
What are the key properties of N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine?
N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine has a molecular weight of 400.47 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine is sourced from PubChem (CID 138580127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).