N-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine

C19H24F2N4 — CID 139300271

IUPACN-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine
SMILESCc1ccn(-c2cc3c(c(NC4CCC(F)(F)CC4)n2)CCCC3)n1
InChIInChI=1S/C19H24F2N4/c1-13-8-11-25(24-13)17-12-14-4-2-3-5-16(14)18(23-17)22-15-6-9-19(20,21)10-7-15/h8,11-12,15H,2-7,9-10H2,1H3,(H,22,23)
InChIKeyKLEHMFFDLXFTLI-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.44
Rot. Bonds3

About N-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine

N-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine (PubChem CID 139300271) has the molecular formula C19H24F2N4 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine
PubChem CID139300271
Molecular FormulaC19H24F2N4
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine
SMILESCc1ccn(-c2cc3c(c(NC4CCC(F)(F)CC4)n2)CCCC3)n1
InChIInChI=1S/C19H24F2N4/c1-13-8-11-25(24-13)17-12-14-4-2-3-5-16(14)18(23-17)22-15-6-9-19(20,21)10-7-15/h8,11-12,15H,2-7,9-10H2,1H3,(H,22,23)
InChIKeyKLEHMFFDLXFTLI-UHFFFAOYSA-N
XLogP4.44
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine (CID 139300271) is N-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine is Cc1ccn(-c2cc3c(c(NC4CCC(F)(F)CC4)n2)CCCC3)n1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine?
The InChIKey is KLEHMFFDLXFTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4/c1-13-8-11-25(24-13)17-12-14-4-2-3-5-16(14)18(23-17)22-15-6-9-19(20,21)10-7-15/h8,11-12,15H,2-7,9-10H2,1H3,(H,22,23).
What are the key properties of N-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine?
N-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine has a molecular weight of 346.43 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-3-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine is sourced from PubChem (CID 139300271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).