N-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide

C23H20FN3O2S — CID 46740534

IUPACN-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
SMILESCc1cccc(NC(c2cccc(F)c2)c2cc(C)sc2NC(=O)c2ccco2)n1
InChIInChI=1S/C23H20FN3O2S/c1-14-6-3-10-20(25-14)26-21(16-7-4-8-17(24)13-16)18-12-15(2)30-23(18)27-22(28)19-9-5-11-29-19/h3-13,21H,1-2H3,(H,25,26)(H,27,28)
InChIKeyIJZTWIPTPCMBJW-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.95
Rot. Bonds6

About N-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide

N-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide (PubChem CID 46740534) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
PubChem CID46740534
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC NameN-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
SMILESCc1cccc(NC(c2cccc(F)c2)c2cc(C)sc2NC(=O)c2ccco2)n1
InChIInChI=1S/C23H20FN3O2S/c1-14-6-3-10-20(25-14)26-21(16-7-4-8-17(24)13-16)18-12-15(2)30-23(18)27-22(28)19-9-5-11-29-19/h3-13,21H,1-2H3,(H,25,26)(H,27,28)
InChIKeyIJZTWIPTPCMBJW-UHFFFAOYSA-N
XLogP5.95
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide (CID 46740534) is N-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide is Cc1cccc(NC(c2cccc(F)c2)c2cc(C)sc2NC(=O)c2ccco2)n1.
What is the InChIKey of N-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?
The InChIKey is IJZTWIPTPCMBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-14-6-3-10-20(25-14)26-21(16-7-4-8-17(24)13-16)18-12-15(2)30-23(18)27-22(28)19-9-5-11-29-19/h3-13,21H,1-2H3,(H,25,26)(H,27,28).
What are the key properties of N-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?
N-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 46740534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).