tert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C25H32F2N4O5S — CID 178057212

IUPACtert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCOc1c(N2CCC(C)(C)C2C(=O)Nc2ccnc([S@@](C)(=O)=NC(=O)OC(C)(C)C)c2)ccc(F)c1F
InChIInChI=1S/C25H32F2N4O5S/c1-24(2,3)36-23(33)30-37(7,34)18-14-15(10-12-28-18)29-22(32)21-25(4,5)11-13-31(21)17-9-8-16(26)19(27)20(17)35-6/h8-10,12,14,21H,11,13H2,1-7H3,(H,28,29,32)/t21?,37-/m1/s1
InChIKeyCIFVEDHWMCPQEP-PTSYRVEMSA-N
MW538.62 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 178057212) has the molecular formula C25H32F2N4O5S and a molecular weight of 538.62 g/mol. Its IUPAC name is tert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID178057212
Molecular FormulaC25H32F2N4O5S
Molecular Weight538.62 g/mol
Exact Mass538.21
IUPAC Nametert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCOc1c(N2CCC(C)(C)C2C(=O)Nc2ccnc([S@@](C)(=O)=NC(=O)OC(C)(C)C)c2)ccc(F)c1F
InChIInChI=1S/C25H32F2N4O5S/c1-24(2,3)36-23(33)30-37(7,34)18-14-15(10-12-28-18)29-22(32)21-25(4,5)11-13-31(21)17-9-8-16(26)19(27)20(17)35-6/h8-10,12,14,21H,11,13H2,1-7H3,(H,28,29,32)/t21?,37-/m1/s1
InChIKeyCIFVEDHWMCPQEP-PTSYRVEMSA-N
XLogP5.00
TPSA110.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
(2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 178057345
(2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 178057549
1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 177192777
N-(6-chloropyridazin-4-yl)-1-[2-(difluoromethoxy)-3,4-difluorophenyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 178057620
(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-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
(2R,3S,4S,5R)-N-[2-(N,S-dimethylsulfonimidoyl)-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211493
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of 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) is tert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate is COc1c(N2CCC(C)(C)C2C(=O)Nc2ccnc([S@@](C)(=O)=NC(=O)OC(C)(C)C)c2)ccc(F)c1F.
What is the InChIKey of tert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is CIFVEDHWMCPQEP-PTSYRVEMSA-N. The full InChI is InChI=1S/C25H32F2N4O5S/c1-24(2,3)36-23(33)30-37(7,34)18-14-15(10-12-28-18)29-22(32)21-25(4,5)11-13-31(21)17-9-8-16(26)19(27)20(17)35-6/h8-10,12,14,21H,11,13H2,1-7H3,(H,28,29,32)/t21?,37-/m1/s1.
What are the key properties of tert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 538.62 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 178057212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).