1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide

C20H24F2N4O2S — CID 178057376

IUPAC1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide
SMILES[H]/N=[S@@](\C)c1cc(NC(=O)C2CC(C)(C)CN2c2ccc(F)c(F)c2OC)ccn1
InChIInChI=1S/C20H24F2N4O2S/c1-20(2)10-15(19(27)25-12-7-8-24-16(9-12)29(4)23)26(11-20)14-6-5-13(21)17(22)18(14)28-3/h5-9,15,23H,10-11H2,1-4H3,(H,24,25,27)/t15?,29-/m0/s1
InChIKeyIQNBSXQIQAPQMK-XNMFLYOGSA-N
MW422.50 g/mol
LogP3.98
Rot. Bonds5

About 1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide

1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 178057376) has the molecular formula C20H24F2N4O2S and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID178057376
Molecular FormulaC20H24F2N4O2S
Molecular Weight422.50 g/mol
Exact Mass422.16
IUPAC Name1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide
SMILES[H]/N=[S@@](\C)c1cc(NC(=O)C2CC(C)(C)CN2c2ccc(F)c(F)c2OC)ccn1
InChIInChI=1S/C20H24F2N4O2S/c1-20(2)10-15(19(27)25-12-7-8-24-16(9-12)29(4)23)26(11-20)14-6-5-13(21)17(22)18(14)28-3/h5-9,15,23H,10-11H2,1-4H3,(H,24,25,27)/t15?,29-/m0/s1
InChIKeyIQNBSXQIQAPQMK-XNMFLYOGSA-N
XLogP3.98
TPSA78.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 178057549
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide
CID 178057582
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide
CID 177192512
1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 177192777
6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide
CID 178057545
6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide;methanol
CID 178057556
tert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 178057212
(2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 178057345
N-(2-aminosulfanyl-4-pyridinyl)-1-[3,4-difluoro-2-(trifluoromethyl)phenyl]-4,4-difluoropiperidine-2-carboxamide
CID 177192487
(5R)-N-(2-carbamoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-2,5-dimethyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide
CID 176860183
4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 166159688

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide (CID 178057376) is 1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide is [H]/N=[S@@](\C)c1cc(NC(=O)C2CC(C)(C)CN2c2ccc(F)c(F)c2OC)ccn1.
What is the InChIKey of 1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is IQNBSXQIQAPQMK-XNMFLYOGSA-N. The full InChI is InChI=1S/C20H24F2N4O2S/c1-20(2)10-15(19(27)25-12-7-8-24-16(9-12)29(4)23)26(11-20)14-6-5-13(21)17(22)18(14)28-3/h5-9,15,23H,10-11H2,1-4H3,(H,24,25,27)/t15?,29-/m0/s1.
What are the key properties of 1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide?
1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178057376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).