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

C21H25F2N5S — CID 138580286

IUPACN-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
SMILESCc1nnc(-c2ccc3cnc(NCC4CCC(NCC(F)F)CC4)cc3c2)s1
InChIInChI=1S/C21H25F2N5S/c1-13-27-28-21(29-13)15-4-5-16-11-26-20(9-17(16)8-15)25-10-14-2-6-18(7-3-14)24-12-19(22)23/h4-5,8-9,11,14,18-19,24H,2-3,6-7,10,12H2,1H3,(H,25,26)
InChIKeyKQSKMEXDUMUDHU-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.89
Rot. Bonds7

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

N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine (PubChem CID 138580286) has the molecular formula C21H25F2N5S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
PubChem CID138580286
Molecular FormulaC21H25F2N5S
Molecular Weight417.53 g/mol
Exact Mass417.18
IUPAC NameN-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
SMILESCc1nnc(-c2ccc3cnc(NCC4CCC(NCC(F)F)CC4)cc3c2)s1
InChIInChI=1S/C21H25F2N5S/c1-13-27-28-21(29-13)15-4-5-16-11-26-20(9-17(16)8-15)25-10-14-2-6-18(7-3-14)24-12-19(22)23/h4-5,8-9,11,14,18-19,24H,2-3,6-7,10,12H2,1H3,(H,25,26)
InChIKeyKQSKMEXDUMUDHU-UHFFFAOYSA-N
XLogP4.89
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine
CID 138580127
(5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580214
4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138580150
4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559228
4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559201
N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
CID 142575126
1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine
CID 166954863
4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138580178
(3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138559085
(5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580269
4-(fluoromethyl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 138561837
(3S,4S)-3-fluoro-4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138559175

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?
The IUPAC name of N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine (CID 138580286) is N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?
The canonical SMILES for N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine is Cc1nnc(-c2ccc3cnc(NCC4CCC(NCC(F)F)CC4)cc3c2)s1.
What is the InChIKey of N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?
The InChIKey is KQSKMEXDUMUDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5S/c1-13-27-28-21(29-13)15-4-5-16-11-26-20(9-17(16)8-15)25-10-14-2-6-18(7-3-14)24-12-19(22)23/h4-5,8-9,11,14,18-19,24H,2-3,6-7,10,12H2,1H3,(H,25,26).
What are the key properties of N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?
N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine has a molecular weight of 417.53 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine is sourced from PubChem (CID 138580286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).