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

C21H17F3N4O3S — CID 11775583

IUPAC2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(CO)Nc1cc(CSc2ncccc2C(=O)Nc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H17F3N4O3S/c22-21(23,24)14-3-1-4-15(10-14)27-19(31)16-5-2-7-26-20(16)32-12-13-6-8-25-17(9-13)28-18(30)11-29/h1-10,29H,11-12H2,(H,27,31)(H,25,28,30)
InChIKeyFSZGORZCWNBDKW-UHFFFAOYSA-N
MW462.45 g/mol
LogP3.97
Rot. Bonds7

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

2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 11775583) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID11775583
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC Name2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(CO)Nc1cc(CSc2ncccc2C(=O)Nc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H17F3N4O3S/c22-21(23,24)14-3-1-4-15(10-14)27-19(31)16-5-2-7-26-20(16)32-12-13-6-8-25-17(9-13)28-18(30)11-29/h1-10,29H,11-12H2,(H,27,31)(H,25,28,30)
InChIKeyFSZGORZCWNBDKW-UHFFFAOYSA-N
XLogP3.97
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23151100
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11235977
tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate
CID 59152580
2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11466748
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide
CID 23151116
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;hydrochloride
CID 68842926
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11166118
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 2424164
N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23150982
2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 67052446
N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide
CID 59152531
N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 11315303

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 11775583) is 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is O=C(CO)Nc1cc(CSc2ncccc2C(=O)Nc2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is FSZGORZCWNBDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c22-21(23,24)14-3-1-4-15(10-14)27-19(31)16-5-2-7-26-20(16)32-12-13-6-8-25-17(9-13)28-18(30)11-29/h1-10,29H,11-12H2,(H,27,31)(H,25,28,30).
What are the key properties of 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 462.45 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11775583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).