tert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate

C25H27ClFN3O4S — CID 121369174

IUPACtert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCc1cc(S(C)(=O)=O)ncc1N1CCc2c(cc(-c3c(F)cccc3Cl)n2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H27ClFN3O4S/c1-15-11-22(35(5,32)33)28-13-21(15)29-10-9-19-16(14-29)12-20(23-17(26)7-6-8-18(23)27)30(19)24(31)34-25(2,3)4/h6-8,11-13H,9-10,14H2,1-5H3
InChIKeyLUKCZOSAVLIWSQ-UHFFFAOYSA-N
MW520.03 g/mol
LogP5.40
Rot. Bonds3

About tert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 121369174) has the molecular formula C25H27ClFN3O4S and a molecular weight of 520.03 g/mol. Its IUPAC name is tert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID121369174
Molecular FormulaC25H27ClFN3O4S
Molecular Weight520.03 g/mol
Exact Mass519.14
IUPAC Nametert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCc1cc(S(C)(=O)=O)ncc1N1CCc2c(cc(-c3c(F)cccc3Cl)n2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H27ClFN3O4S/c1-15-11-22(35(5,32)33)28-13-21(15)29-10-9-19-16(14-29)12-20(23-17(26)7-6-8-18(23)27)30(19)24(31)34-25(2,3)4/h6-8,11-13H,9-10,14H2,1-5H3
InChIKeyLUKCZOSAVLIWSQ-UHFFFAOYSA-N
XLogP5.40
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 121369169
tert-butyl 5-[4-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(2,6-difluorophenyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-5-iodo-2-(trifluoromethyl)pyridine;2-(2,6-difluorophenyl)-5-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
CID 157272349
tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 121369165
tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 121369152
2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
CID 121363441
tert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 177345417
tert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate
CID 87576567
tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 172824653
tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 166590582
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
CID 51853763
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate (CID 121369174) is tert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate is Cc1cc(S(C)(=O)=O)ncc1N1CCc2c(cc(-c3c(F)cccc3Cl)n2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is LUKCZOSAVLIWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O4S/c1-15-11-22(35(5,32)33)28-13-21(15)29-10-9-19-16(14-29)12-20(23-17(26)7-6-8-18(23)27)30(19)24(31)34-25(2,3)4/h6-8,11-13H,9-10,14H2,1-5H3.
What are the key properties of tert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 520.03 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloro-6-fluorophenyl)-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 121369174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).