N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

C25H27FN4OS — CID 55972508

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCCCC2)nc1)c1cccnc1SCc1ccc(F)cc1
InChIInChI=1S/C25H27FN4OS/c26-21-10-7-19(8-11-21)18-32-25-22(6-5-13-27-25)24(31)29-17-20-9-12-23(28-16-20)30-14-3-1-2-4-15-30/h5-13,16H,1-4,14-15,17-18H2,(H,29,31)
InChIKeyVHXQJXRRMXJTGJ-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.22
Rot. Bonds7

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 55972508) has the molecular formula C25H27FN4OS and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID55972508
Molecular FormulaC25H27FN4OS
Molecular Weight450.58 g/mol
Exact Mass450.19
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCCCC2)nc1)c1cccnc1SCc1ccc(F)cc1
InChIInChI=1S/C25H27FN4OS/c26-21-10-7-19(8-11-21)18-32-25-22(6-5-13-27-25)24(31)29-17-20-9-12-23(28-16-20)30-14-3-1-2-4-15-30/h5-13,16H,1-4,14-15,17-18H2,(H,29,31)
InChIKeyVHXQJXRRMXJTGJ-UHFFFAOYSA-N
XLogP5.22
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 55755699
2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 55760131
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)benzamide
CID 53149086
5-chloro-2-fluoro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 71842572
2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 16719157
ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55912878
5-(4-fluorophenyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]thiophene-2-carboxamide
CID 46580563
2,4-difluoro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]ethyl]benzamide
CID 30832263
2-(2-fluorophenyl)sulfanyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55745356
[2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133317596
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-ethylbenzamide
CID 71842562
6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903476

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (CID 55972508) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is O=C(NCc1ccc(N2CCCCCC2)nc1)c1cccnc1SCc1ccc(F)cc1.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is VHXQJXRRMXJTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4OS/c26-21-10-7-19(8-11-21)18-32-25-22(6-5-13-27-25)24(31)29-17-20-9-12-23(28-16-20)30-14-3-1-2-4-15-30/h5-13,16H,1-4,14-15,17-18H2,(H,29,31).
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 55972508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).