2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine

C21H21F2N3O2S — CID 121363441

IUPAC2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
SMILESCc1cc(S(C)(=O)=O)ncc1N1CCc2[nH]c(-c3c(F)cccc3F)cc2C1C
InChIInChI=1S/C21H21F2N3O2S/c1-12-9-20(29(3,27)28)24-11-19(12)26-8-7-17-14(13(26)2)10-18(25-17)21-15(22)5-4-6-16(21)23/h4-6,9-11,13,25H,7-8H2,1-3H3
InChIKeyUMMXUMDHIGKODE-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.19
Rot. Bonds3

About 2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine

2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine (PubChem CID 121363441) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
PubChem CID121363441
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
SMILESCc1cc(S(C)(=O)=O)ncc1N1CCc2[nH]c(-c3c(F)cccc3F)cc2C1C
InChIInChI=1S/C21H21F2N3O2S/c1-12-9-20(29(3,27)28)24-11-19(12)26-8-7-17-14(13(26)2)10-18(25-17)21-15(22)5-4-6-16(21)23/h4-6,9-11,13,25H,7-8H2,1-3H3
InChIKeyUMMXUMDHIGKODE-UHFFFAOYSA-N
XLogP4.19
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pyridine, 4-(2-(4-fluorophenyl)-5-(4-(methylsulfinyl)phenyl)-1H-pyrrol-3-yl)-
CID 9885993
4-[2-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-1H-pyrrol-3-yl]-pyridine
CID 9930407
4-(3-(4-fluorophenyl)-5-(4-(methylsulfinyl)phenyl)-1H-pyrrol-2-yl)pyridine
CID 19072340
5-fluoro-3-(3-fluorophenylsulfonyl)-1-(piperidin-3-yl)-1H-indole
CID 46880532
4-[2-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1H-pyrrol-3-yl]-2-methylpyridine
CID 44323885
4-[2-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1H-pyrrol-3-yl]-3-methylpyridine
CID 44324094
4-[2-(4-Methanesulfonyl-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
CID 44399528
3-(3-fluorophenylsulfonyl)-1-(piperidin-3-yl)-1H-indole
CID 46880486
N-[2-(2,5-difluorophenyl)-4-pyridinyl]-2-(4-methylsulfonylphenyl)pyridin-4-amine
CID 164628037
6-fluoro-3-(6-(piperazin-1-ylsulfonyl)pyridin-3-yl)-1H-indole
CID 91827423
1-ethyl-4-methylsulfonyl-9H-pyrido[3,4-b]indole
CID 23427306
5-[(4-Fluoro-2-pyridinyl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258803

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine?
The IUPAC name of 2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine (CID 121363441) is 2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine is Cc1cc(S(C)(=O)=O)ncc1N1CCc2[nH]c(-c3c(F)cccc3F)cc2C1C.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine?
The InChIKey is UMMXUMDHIGKODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-12-9-20(29(3,27)28)24-11-19(12)26-8-7-17-14(13(26)2)10-18(25-17)21-15(22)5-4-6-16(21)23/h4-6,9-11,13,25H,7-8H2,1-3H3.
What are the key properties of 2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine?
2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine has a molecular weight of 417.48 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-methyl-5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine is sourced from PubChem (CID 121363441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).