N-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide

C22H22F3N3O2S — CID 162561080

IUPACN-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide
SMILESC=S(=O)(c1cccc(C(F)(F)F)c1)N1CC=C(c2cccc(C(=O)NC3CC3)n2)CC1
InChIInChI=1S/C22H22F3N3O2S/c1-31(30,18-5-2-4-16(14-18)22(23,24)25)28-12-10-15(11-13-28)19-6-3-7-20(27-19)21(29)26-17-8-9-17/h2-7,10,14,17H,1,8-9,11-13H2,(H,26,29)
InChIKeyGYZNQBBQICDIQS-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.77
Rot. Bonds5

About N-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide

N-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide (PubChem CID 162561080) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide
PubChem CID162561080
Molecular FormulaC22H22F3N3O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC NameN-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide
SMILESC=S(=O)(c1cccc(C(F)(F)F)c1)N1CC=C(c2cccc(C(=O)NC3CC3)n2)CC1
InChIInChI=1S/C22H22F3N3O2S/c1-31(30,18-5-2-4-16(14-18)22(23,24)25)28-12-10-15(11-13-28)19-6-3-7-20(27-19)21(29)26-17-8-9-17/h2-7,10,14,17H,1,8-9,11-13H2,(H,26,29)
InChIKeyGYZNQBBQICDIQS-UHFFFAOYSA-N
XLogP3.77
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-2-carboxamide
CID 143934489
N-cyclopropyl-6-[1-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide
CID 70234303
6-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-cyclopropylpyridine-2-carboxamide;N-cyclopropyl-6-[8-[3-(trifluoromethyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-2-carboxamide
CID 162113020
6-N-cyclopropyl-2-N-[3-(trifluoromethyl)phenyl]pyridine-2,6-dicarboxamide
CID 109093945
N-cyclohexyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25123572
1-cyclohexyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 25069817
6-N-cyclohexyl-2-N-[3-(trifluoromethyl)phenyl]pyridine-2,6-dicarboxamide
CID 109095374
1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 141202562
1-cyclohexyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 154259938
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
N-(2-methoxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25126240
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide?
The IUPAC name of N-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide (CID 162561080) is N-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide is C=S(=O)(c1cccc(C(F)(F)F)c1)N1CC=C(c2cccc(C(=O)NC3CC3)n2)CC1.
What is the InChIKey of N-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide?
The InChIKey is GYZNQBBQICDIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c1-31(30,18-5-2-4-16(14-18)22(23,24)25)28-12-10-15(11-13-28)19-6-3-7-20(27-19)21(29)26-17-8-9-17/h2-7,10,14,17H,1,8-9,11-13H2,(H,26,29).
What are the key properties of N-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide?
N-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 162561080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).