N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine

C23H28F2N6 — CID 142575300

IUPACN-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine
SMILESC=CN1CCC(NCC(F)F)CC1.CNc1cc2cc(-c3cccnn3)ccc2cn1
InChIInChI=1S/C14H12N4.C9H16F2N2/c1-15-14-8-12-7-10(4-5-11(12)9-16-14)13-3-2-6-17-18-13;1-2-13-5-3-8(4-6-13)12-7-9(10)11/h2-9H,1H3,(H,15,16);2,8-9,12H,1,3-7H2
InChIKeyLBGIHHKJWHGTOQ-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.18
Rot. Bonds6

About N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine

N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine (PubChem CID 142575300) has the molecular formula C23H28F2N6 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine
PubChem CID142575300
Molecular FormulaC23H28F2N6
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC NameN-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine
SMILESC=CN1CCC(NCC(F)F)CC1.CNc1cc2cc(-c3cccnn3)ccc2cn1
InChIInChI=1S/C14H12N4.C9H16F2N2/c1-15-14-8-12-7-10(4-5-11(12)9-16-14)13-3-2-6-17-18-13;1-2-13-5-3-8(4-6-13)12-7-9(10)11/h2-9H,1H3,(H,15,16);2,8-9,12H,1,3-7H2
InChIKeyLBGIHHKJWHGTOQ-UHFFFAOYSA-N
XLogP4.18
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide
CID 138606088
1-[4-(2-fluoropropylamino)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone
CID 158089428
N-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]methyl]-6-pyridazin-3-ylisoquinolin-3-amine
CID 142575426
4-(4-methylpiperazin-1-yl)-N-(6-pyridazin-3-ylisoquinolin-3-yl)piperidine-1-carboxamide
CID 138606080
2-morpholin-4-yl-N-(6-pyridazin-3-ylisoquinolin-3-yl)acetamide
CID 138586345
4-(morpholin-4-ylmethyl)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclohexane-1-carboxamide
CID 138606041
N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
CID 138580286
N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine
CID 138580127
1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone
CID 147027857
N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine
CID 142575437
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
(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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine?
The IUPAC name of N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine (CID 142575300) is N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine is C=CN1CCC(NCC(F)F)CC1.CNc1cc2cc(-c3cccnn3)ccc2cn1.
What is the InChIKey of N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine?
The InChIKey is LBGIHHKJWHGTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4.C9H16F2N2/c1-15-14-8-12-7-10(4-5-11(12)9-16-14)13-3-2-6-17-18-13;1-2-13-5-3-8(4-6-13)12-7-9(10)11/h2-9H,1H3,(H,15,16);2,8-9,12H,1,3-7H2.
What are the key properties of N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine?
N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine has a molecular weight of 426.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine is sourced from PubChem (CID 142575300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).