5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide

C21H22F3N3O3S — CID 123445609

IUPAC5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide
SMILESCC1(C)CC(C)(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)NC(=S)CO1
InChIInChI=1S/C21H22F3N3O3S/c1-20(2)11-21(3,27-17(31)10-29-20)14-8-12(4-6-15(14)22)26-18(28)16-7-5-13(9-25-16)30-19(23)24/h4-9,19H,10-11H2,1-3H3,(H,26,28)(H,27,31)
InChIKeyPZINGJPKGFCUSD-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.41
Rot. Bonds5

About 5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide

5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide (PubChem CID 123445609) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is 5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide
PubChem CID123445609
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide
SMILESCC1(C)CC(C)(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)NC(=S)CO1
InChIInChI=1S/C21H22F3N3O3S/c1-20(2)11-21(3,27-17(31)10-29-20)14-8-12(4-6-15(14)22)26-18(28)16-7-5-13(9-25-16)30-19(23)24/h4-9,19H,10-11H2,1-3H3,(H,26,28)(H,27,31)
InChIKeyPZINGJPKGFCUSD-UHFFFAOYSA-N
XLogP4.41
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 123885046
N-[3-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide;ethane
CID 144942361
N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 71060732
N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 75109681
N-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 50992404
N-[4-(difluoromethoxy)phenyl]-5-methylpyrazine-2-carboxamide
CID 2447949
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-ethoxypyridine-2-carboxamide
CID 71305034
N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
CID 123170904
N-[3-(difluoromethoxy)phenyl]-5-methylpyrazine-2-carboxamide
CID 47222176
N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 123737721
N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-5-(trideuteriomethoxy)pyridine-2-carboxamide
CID 118307969
N-[3-[(2S,5S)-6-amino-2,5-dimethyl-4,5-dihydro-3H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137397316

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide (CID 123445609) is 5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide is CC1(C)CC(C)(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)NC(=S)CO1.
What is the InChIKey of 5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is PZINGJPKGFCUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-20(2)11-21(3,27-17(31)10-29-20)14-8-12(4-6-15(14)22)26-18(28)16-7-5-13(9-25-16)30-19(23)24/h4-9,19H,10-11H2,1-3H3,(H,26,28)(H,27,31).
What are the key properties of 5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide?
5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 453.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 123445609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).