N-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine

C23H21F2N3OS — CID 146233322

IUPACN-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine
SMILESC=C(OC)c1sccc1CNCc1c(F)cc(-c2cccc3nn(C)cc23)cc1F
InChIInChI=1S/C23H21F2N3OS/c1-14(29-3)23-15(7-8-30-23)11-26-12-18-20(24)9-16(10-21(18)25)17-5-4-6-22-19(17)13-28(2)27-22/h4-10,13,26H,1,11-12H2,2-3H3
InChIKeyLYHGFNZEMYVWCR-UHFFFAOYSA-N
MW425.50 g/mol
LogP5.49
Rot. Bonds7

About N-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine

N-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine (PubChem CID 146233322) has the molecular formula C23H21F2N3OS and a molecular weight of 425.50 g/mol. Its IUPAC name is N-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine.

Molecular Properties

Compound NameN-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine
PubChem CID146233322
Molecular FormulaC23H21F2N3OS
Molecular Weight425.50 g/mol
Exact Mass425.14
IUPAC NameN-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine
SMILESC=C(OC)c1sccc1CNCc1c(F)cc(-c2cccc3nn(C)cc23)cc1F
InChIInChI=1S/C23H21F2N3OS/c1-14(29-3)23-15(7-8-30-23)11-26-12-18-20(24)9-16(10-21(18)25)17-5-4-6-22-19(17)13-28(2)27-22/h4-10,13,26H,1,11-12H2,2-3H3
InChIKeyLYHGFNZEMYVWCR-UHFFFAOYSA-N
XLogP5.49
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine?
The IUPAC name of N-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine (CID 146233322) is N-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine.
What is the SMILES notation for N-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine?
The canonical SMILES for N-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine is C=C(OC)c1sccc1CNCc1c(F)cc(-c2cccc3nn(C)cc23)cc1F.
What is the InChIKey of N-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine?
The InChIKey is LYHGFNZEMYVWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3OS/c1-14(29-3)23-15(7-8-30-23)11-26-12-18-20(24)9-16(10-21(18)25)17-5-4-6-22-19(17)13-28(2)27-22/h4-10,13,26H,1,11-12H2,2-3H3.
What are the key properties of N-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine?
N-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine has a molecular weight of 425.50 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine is sourced from PubChem (CID 146233322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).