methyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate

C20H17FN4O2S — CID 145019591

IUPACmethyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2c(C)n(SF)c3ncc(-c4ccnc(C)c4)cc23)c[nH]1
InChIInChI=1S/C20H17FN4O2S/c1-11-6-13(4-5-22-11)14-7-16-18(12(2)25(28-21)19(16)24-9-14)15-8-17(23-10-15)20(26)27-3/h4-10,23H,1-3H3
InChIKeyVUCZFKQZKKXPDE-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.88
Rot. Bonds4

About methyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate

methyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate (PubChem CID 145019591) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate
PubChem CID145019591
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Namemethyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2c(C)n(SF)c3ncc(-c4ccnc(C)c4)cc23)c[nH]1
InChIInChI=1S/C20H17FN4O2S/c1-11-6-13(4-5-22-11)14-7-16-18(12(2)25(28-21)19(16)24-9-14)15-8-17(23-10-15)20(26)27-3/h4-10,23H,1-3H3
InChIKeyVUCZFKQZKKXPDE-UHFFFAOYSA-N
XLogP4.88
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

5-[[[2-methyl-5-[[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylicacid,methylester
CID 68796885
Methyl 3-(4-fluorophenyl)-1-methyl-5-(piperidin-4-ylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419782
Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-piperidin-1-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419788
3-(4-Fluorophenyl)-1-methyl-5-(1-piperazinyl)-4-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419820
methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76900625
methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903082
methyl 5-[[2-methyl-5-[(5-methylpyridine-3-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903275
methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903460
ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599415
Azaindole derivative 2
CID 76903081
ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 57394913
methyl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylate
CID 145993259

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate (CID 145019591) is methyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2c(C)n(SF)c3ncc(-c4ccnc(C)c4)cc23)c[nH]1.
What is the InChIKey of methyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is VUCZFKQZKKXPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-11-6-13(4-5-22-11)14-7-16-18(12(2)25(28-21)19(16)24-9-14)15-8-17(23-10-15)20(26)27-3/h4-10,23H,1-3H3.
What are the key properties of methyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 145019591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).