N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C19H19F5N4O3S — CID 178057472

IUPACN-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCOc1c(N2CC(OC)(C(F)(F)F)CC2C(=O)Nc2ccnc(SN)c2)ccc(F)c1F
InChIInChI=1S/C19H19F5N4O3S/c1-30-16-12(4-3-11(20)15(16)21)28-9-18(31-2,19(22,23)24)8-13(28)17(29)27-10-5-6-26-14(7-10)32-25/h3-7,13H,8-9,25H2,1-2H3,(H,26,27,29)
InChIKeyKLEMRBQQXIQPAW-UHFFFAOYSA-N
MW478.44 g/mol
LogP3.50
Rot. Bonds6

About N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide

N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 178057472) has the molecular formula C19H19F5N4O3S and a molecular weight of 478.44 g/mol. Its IUPAC name is N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID178057472
Molecular FormulaC19H19F5N4O3S
Molecular Weight478.44 g/mol
Exact Mass478.11
IUPAC NameN-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCOc1c(N2CC(OC)(C(F)(F)F)CC2C(=O)Nc2ccnc(SN)c2)ccc(F)c1F
InChIInChI=1S/C19H19F5N4O3S/c1-30-16-12(4-3-11(20)15(16)21)28-9-18(31-2,19(22,23)24)8-13(28)17(29)27-10-5-6-26-14(7-10)32-25/h3-7,13H,8-9,25H2,1-2H3,(H,26,27,29)
InChIKeyKLEMRBQQXIQPAW-UHFFFAOYSA-N
XLogP3.50
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-4-pyridin-2-ylpiperazine-2-carboxamide
CID 177192512
1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide
CID 178057376
N-(2-aminosulfanyl-4-pyridinyl)-1-[3,4-difluoro-2-(trifluoromethyl)phenyl]-4,4-difluoropiperidine-2-carboxamide
CID 177192487
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide
CID 178057582
2-deuterio-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 178057362
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
N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
CID 177192159
(5R)-N-(2-carbamoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-2,5-dimethyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide
CID 176860183
1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 177192777
N-(3-aminosulfanylphenyl)-1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]-4,4-difluoropiperidine-2-carboxamide
CID 177192896

Frequently Asked Questions

What is the IUPAC name of N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 178057472) is N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide is COc1c(N2CC(OC)(C(F)(F)F)CC2C(=O)Nc2ccnc(SN)c2)ccc(F)c1F.
What is the InChIKey of N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is KLEMRBQQXIQPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N4O3S/c1-30-16-12(4-3-11(20)15(16)21)28-9-18(31-2,19(22,23)24)8-13(28)17(29)27-10-5-6-26-14(7-10)32-25/h3-7,13H,8-9,25H2,1-2H3,(H,26,27,29).
What are the key properties of N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 478.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 178057472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).