3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide

C20H19F2N5O — CID 138606088

IUPAC3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide
SMILESO=C(Nc1cc2cc(-c3cccnn3)ccc2cn1)C1CC(NCC(F)F)C1
InChIInChI=1S/C20H19F2N5O/c21-18(22)11-23-16-7-15(8-16)20(28)26-19-9-14-6-12(3-4-13(14)10-24-19)17-2-1-5-25-27-17/h1-6,9-10,15-16,18,23H,7-8,11H2,(H,24,26,28)
InChIKeyZCIJDGHKTCEWRW-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.26
Rot. Bonds6

About 3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide

3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide (PubChem CID 138606088) has the molecular formula C20H19F2N5O and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide
PubChem CID138606088
Molecular FormulaC20H19F2N5O
Molecular Weight383.40 g/mol
Exact Mass383.16
IUPAC Name3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide
SMILESO=C(Nc1cc2cc(-c3cccnn3)ccc2cn1)C1CC(NCC(F)F)C1
InChIInChI=1S/C20H19F2N5O/c21-18(22)11-23-16-7-15(8-16)20(28)26-19-9-14-6-12(3-4-13(14)10-24-19)17-2-1-5-25-27-17/h1-6,9-10,15-16,18,23H,7-8,11H2,(H,24,26,28)
InChIKeyZCIJDGHKTCEWRW-UHFFFAOYSA-N
XLogP3.26
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(morpholin-4-ylmethyl)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclohexane-1-carboxamide
CID 138606041
N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine
CID 142575300
1-[4-(2-fluoropropylamino)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone
CID 158089428
2-morpholin-4-yl-N-(6-pyridazin-3-ylisoquinolin-3-yl)acetamide
CID 138586345
4-(4-methylpiperazin-1-yl)-N-(6-pyridazin-3-ylisoquinolin-3-yl)piperidine-1-carboxamide
CID 138606080
(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
(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-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138580150
1-(2-fluoroethyl)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-4-carboxamide
CID 138586292
N-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]methyl]-6-pyridazin-3-ylisoquinolin-3-amine
CID 142575426
4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559228
1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone
CID 147027857

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide?
The IUPAC name of 3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide (CID 138606088) is 3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide is O=C(Nc1cc2cc(-c3cccnn3)ccc2cn1)C1CC(NCC(F)F)C1.
What is the InChIKey of 3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide?
The InChIKey is ZCIJDGHKTCEWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O/c21-18(22)11-23-16-7-15(8-16)20(28)26-19-9-14-6-12(3-4-13(14)10-24-19)17-2-1-5-25-27-17/h1-6,9-10,15-16,18,23H,7-8,11H2,(H,24,26,28).
What are the key properties of 3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide?
3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylamino)-N-(6-pyridazin-3-ylisoquinolin-3-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 138606088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).