N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide

C20H24F2N4O2S — CID 178057582

IUPACN-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide
SMILESCOc1c(N2CC(C)(C)CC2(C)C(=O)Nc2ccnc(SN)c2)ccc(F)c1F
InChIInChI=1S/C20H24F2N4O2S/c1-19(2)10-20(3,18(27)25-12-7-8-24-15(9-12)29-23)26(11-19)14-6-5-13(21)16(22)17(14)28-4/h5-9H,10-11,23H2,1-4H3,(H,24,25,27)
InChIKeyZBWQEOIYXKBPLV-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.97
Rot. Bonds5

About N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide

N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide (PubChem CID 178057582) has the molecular formula C20H24F2N4O2S and a molecular weight of 422.50 g/mol. Its IUPAC name is N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide
PubChem CID178057582
Molecular FormulaC20H24F2N4O2S
Molecular Weight422.50 g/mol
Exact Mass422.16
IUPAC NameN-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide
SMILESCOc1c(N2CC(C)(C)CC2(C)C(=O)Nc2ccnc(SN)c2)ccc(F)c1F
InChIInChI=1S/C20H24F2N4O2S/c1-19(2)10-20(3,18(27)25-12-7-8-24-15(9-12)29-23)26(11-19)14-6-5-13(21)16(22)17(14)28-4/h5-9H,10-11,23H2,1-4H3,(H,24,25,27)
InChIKeyZBWQEOIYXKBPLV-UHFFFAOYSA-N
XLogP3.97
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 178057472
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide
CID 177192512
6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide
CID 178057545
N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
CID 177192159
6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide;methanol
CID 178057556
1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide
CID 178057376
4-[[1-(3,4-difluoro-2-methoxyphenyl)cyclobutanecarbonyl]amino]pyridine-2-carboxamide
CID 176860446
(3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene
CID 177192830
(5R)-N-(2-carbamoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-2,5-dimethyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide
CID 176860183
N-(2-aminosulfanyl-4-pyridinyl)-1-[3,4-difluoro-2-(trifluoromethyl)phenyl]-4,4-difluoropiperidine-2-carboxamide
CID 177192487
4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide
CID 176860283
4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide
CID 176860481

Frequently Asked Questions

What is the IUPAC name of N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide?
The IUPAC name of N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide (CID 178057582) is N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide is COc1c(N2CC(C)(C)CC2(C)C(=O)Nc2ccnc(SN)c2)ccc(F)c1F.
What is the InChIKey of N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide?
The InChIKey is ZBWQEOIYXKBPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2S/c1-19(2)10-20(3,18(27)25-12-7-8-24-15(9-12)29-23)26(11-19)14-6-5-13(21)16(22)17(14)28-4/h5-9H,10-11,23H2,1-4H3,(H,24,25,27).
What are the key properties of N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide?
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 178057582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).