(2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C20H21F5N4O4S — CID 178057549

IUPAC(2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)[C@@H]2C[C@](OC)(C(F)(F)F)CN2c2ccc(F)c(F)c2OC)ccn1
InChIInChI=1S/C20H21F5N4O4S/c1-32-17-13(5-4-12(21)16(17)22)29-10-19(33-2,20(23,24)25)9-14(29)18(30)28-11-6-7-27-15(8-11)34(3,26)31/h4-8,14,26H,9-10H2,1-3H3,(H,27,28,30)/t14-,19+,34?/m0/s1
InChIKeyHYXANKHALMHDGG-QSGZQBPUSA-N
MW508.47 g/mol
LogP3.57
Rot. Bonds6

About (2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 178057549) has the molecular formula C20H21F5N4O4S and a molecular weight of 508.47 g/mol. Its IUPAC name is (2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID178057549
Molecular FormulaC20H21F5N4O4S
Molecular Weight508.47 g/mol
Exact Mass508.12
IUPAC Name(2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)[C@@H]2C[C@](OC)(C(F)(F)F)CN2c2ccc(F)c(F)c2OC)ccn1
InChIInChI=1S/C20H21F5N4O4S/c1-32-17-13(5-4-12(21)16(17)22)29-10-19(33-2,20(23,24)25)9-14(29)18(30)28-11-6-7-27-15(8-11)34(3,26)31/h4-8,14,26H,9-10H2,1-3H3,(H,27,28,30)/t14-,19+,34?/m0/s1
InChIKeyHYXANKHALMHDGG-QSGZQBPUSA-N
XLogP3.57
TPSA104.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211627
1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide
CID 178057376
(3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 167211885
1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 177192777
(4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160813
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
2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 178057362
(2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 178057345
(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160828
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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 178057549) is (2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is [H]N=S(C)(=O)c1cc(NC(=O)[C@@H]2C[C@](OC)(C(F)(F)F)CN2c2ccc(F)c(F)c2OC)ccn1.
What is the InChIKey of (2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is HYXANKHALMHDGG-QSGZQBPUSA-N. The full InChI is InChI=1S/C20H21F5N4O4S/c1-32-17-13(5-4-12(21)16(17)22)29-10-19(33-2,20(23,24)25)9-14(29)18(30)28-11-6-7-27-15(8-11)34(3,26)31/h4-8,14,26H,9-10H2,1-3H3,(H,27,28,30)/t14-,19+,34?/m0/s1.
What are the key properties of (2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 508.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 178057549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).