bis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane

C43H38F4N10 — CID 158601643

IUPACbis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane
SMILESC.[C-]#[N+]c1cccc(-c2ccc(NCC3(c4ncccc4F)CC(F)C3)nn2)c1.[C-]#[N+]c1cccc(-c2ccc(NCC3(c4ncccc4F)CC(F)C3)nn2)c1
InChIInChI=1S/2C21H17F2N5.CH4/c2*1-24-16-5-2-4-14(10-16)18-7-8-19(28-27-18)26-13-21(11-15(22)12-21)20-17(23)6-3-9-25-20;/h2*2-10,15H,11-13H2,(H,26,28);1H4
InChIKeyHVSAVDCOSOXPCD-UHFFFAOYSA-N
MW770.84 g/mol
LogP10.06
Rot. Bonds10

About bis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane

bis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane (PubChem CID 158601643) has the molecular formula C43H38F4N10 and a molecular weight of 770.84 g/mol. Its IUPAC name is bis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane.

Molecular Properties

Compound Namebis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane
PubChem CID158601643
Molecular FormulaC43H38F4N10
Molecular Weight770.84 g/mol
Exact Mass770.32
IUPAC Namebis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane
SMILESC.[C-]#[N+]c1cccc(-c2ccc(NCC3(c4ncccc4F)CC(F)C3)nn2)c1.[C-]#[N+]c1cccc(-c2ccc(NCC3(c4ncccc4F)CC(F)C3)nn2)c1
InChIInChI=1S/2C21H17F2N5.CH4/c2*1-24-16-5-2-4-14(10-16)18-7-8-19(28-27-18)26-13-21(11-15(22)12-21)20-17(23)6-3-9-25-20;/h2*2-10,15H,11-13H2,(H,26,28);1H4
InChIKeyHVSAVDCOSOXPCD-UHFFFAOYSA-N
XLogP10.06
TPSA110.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.84
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze bis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane with MolForge

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Launch Full Analysis

Related Compounds

2-fluoro-5-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzamide
CID 121281954
3-chloro-5-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzamide
CID 67451168
N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide
CID 89420539
4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid
CID 67453651
6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine
CID 121285998
N-(1-acetylazetidin-3-yl)-N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]formamide
CID 141481010
3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid
CID 121281847
3-[5-fluoro-6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-3-pyridinyl]benzamide
CID 54590831
3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzamide
CID 70974755
N-[4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-[(3R)-pyrrolidin-3-yl]formamide
CID 141481024
1-[4-[6-[[3-fluoro-1-(3-methyl-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-3-methylurea
CID 126549906
[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methanamine
CID 67453255

Frequently Asked Questions

What is the IUPAC name of bis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane?
The IUPAC name of bis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane (CID 158601643) is bis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane.
What is the SMILES notation for bis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane?
The canonical SMILES for bis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane is C.[C-]#[N+]c1cccc(-c2ccc(NCC3(c4ncccc4F)CC(F)C3)nn2)c1.[C-]#[N+]c1cccc(-c2ccc(NCC3(c4ncccc4F)CC(F)C3)nn2)c1.
What is the InChIKey of bis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane?
The InChIKey is HVSAVDCOSOXPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17F2N5.CH4/c2*1-24-16-5-2-4-14(10-16)18-7-8-19(28-27-18)26-13-21(11-15(22)12-21)20-17(23)6-3-9-25-20;/h2*2-10,15H,11-13H2,(H,26,28);1H4.
What are the key properties of bis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane?
bis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane has a molecular weight of 770.84 g/mol, XLogP of 10.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane is sourced from PubChem (CID 158601643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).