2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C23H22F3N5O2S — CID 67219820

IUPAC2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN(C)CC(=O)NC(Sc1ncccc1C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccncc1
InChIInChI=1S/C23H22F3N5O2S/c1-31(2)14-19(32)30-21(15-9-12-27-13-10-15)34-22-18(4-3-11-28-22)20(33)29-17-7-5-16(6-8-17)23(24,25)26/h3-13,21H,14H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyNUWCQHWWWPFODJ-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.22
Rot. Bonds8

About 2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 67219820) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is 2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID67219820
Molecular FormulaC23H22F3N5O2S
Molecular Weight489.52 g/mol
Exact Mass489.14
IUPAC Name2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN(C)CC(=O)NC(Sc1ncccc1C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccncc1
InChIInChI=1S/C23H22F3N5O2S/c1-31(2)14-19(32)30-21(15-9-12-27-13-10-15)34-22-18(4-3-11-28-22)20(33)29-17-7-5-16(6-8-17)23(24,25)26/h3-13,21H,14H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyNUWCQHWWWPFODJ-UHFFFAOYSA-N
XLogP4.22
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
CID 67219233
N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
CID 67219049
N-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
CID 11235461
2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11466748
2-[[3-(dimethylamino)-2-pyridinyl]methylsulfanyl]-N-pyridin-4-ylpyridine-3-carboxamide
CID 139694481
2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyridine-3-carboxamide
CID 23093814
N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23150982
2-(difluoromethylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 24553021
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602805
N-(3-chlorophenyl)-2-(1-pyridin-4-ylethylsulfanyl)pyridine-3-carboxamide
CID 23093892
S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576723
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 2424164

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 67219820) is 2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN(C)CC(=O)NC(Sc1ncccc1C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccncc1.
What is the InChIKey of 2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is NUWCQHWWWPFODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c1-31(2)14-19(32)30-21(15-9-12-27-13-10-15)34-22-18(4-3-11-28-22)20(33)29-17-7-5-16(6-8-17)23(24,25)26/h3-13,21H,14H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of 2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 489.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 67219820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).