2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C23H22F3N5O2S — CID 23151068

IUPAC2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN(C)CC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(C(F)(F)F)cc2)ccn1
InChIInChI=1S/C23H22F3N5O2S/c1-31(2)13-20(32)30-19-12-15(9-11-27-19)14-34-22-18(4-3-10-28-22)21(33)29-17-7-5-16(6-8-17)23(24,25)26/h3-12H,13-14H2,1-2H3,(H,29,33)(H,27,30,32)
InChIKeyOTLWXOMUAPUGIX-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.54
Rot. Bonds8

About 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 23151068) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID23151068
Molecular FormulaC23H22F3N5O2S
Molecular Weight489.52 g/mol
Exact Mass489.14
IUPAC Name2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN(C)CC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(C(F)(F)F)cc2)ccn1
InChIInChI=1S/C23H22F3N5O2S/c1-31(2)13-20(32)30-19-12-15(9-11-27-19)14-34-22-18(4-3-10-28-22)21(33)29-17-7-5-16(6-8-17)23(24,25)26/h3-12H,13-14H2,1-2H3,(H,29,33)(H,27,30,32)
InChIKeyOTLWXOMUAPUGIX-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 23151068) is 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN(C)CC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(C(F)(F)F)cc2)ccn1.
What is the InChIKey of 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is OTLWXOMUAPUGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c1-31(2)13-20(32)30-19-12-15(9-11-27-19)14-34-22-18(4-3-10-28-22)21(33)29-17-7-5-16(6-8-17)23(24,25)26/h3-12H,13-14H2,1-2H3,(H,29,33)(H,27,30,32).
What are the key properties of 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 489.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23151068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).