tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate

C25H29F2N5O5S — CID 163251501

IUPACtert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1cccc(OC)c1-c1cn(SF)c2nc(NC(=O)NCC3(F)CN(C(=O)OC(C)(C)C)C3)ccc12
InChIInChI=1S/C25H29F2N5O5S/c1-24(2,3)37-23(34)31-13-25(26,14-31)12-28-22(33)30-19-10-9-15-16(11-32(38-27)21(15)29-19)20-17(35-4)7-6-8-18(20)36-5/h6-11H,12-14H2,1-5H3,(H2,28,29,30,33)
InChIKeyJSADWOSTSILQTJ-UHFFFAOYSA-N
MW549.60 g/mol
LogP5.18
Rot. Bonds7

About tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 163251501) has the molecular formula C25H29F2N5O5S and a molecular weight of 549.60 g/mol. Its IUPAC name is tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate
PubChem CID163251501
Molecular FormulaC25H29F2N5O5S
Molecular Weight549.60 g/mol
Exact Mass549.19
IUPAC Nametert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1cccc(OC)c1-c1cn(SF)c2nc(NC(=O)NCC3(F)CN(C(=O)OC(C)(C)C)C3)ccc12
InChIInChI=1S/C25H29F2N5O5S/c1-24(2,3)37-23(34)31-13-25(26,14-31)12-28-22(33)30-19-10-9-15-16(11-32(38-27)21(15)29-19)20-17(35-4)7-6-8-18(20)36-5/h6-11H,12-14H2,1-5H3,(H2,28,29,30,33)
InChIKeyJSADWOSTSILQTJ-UHFFFAOYSA-N
XLogP5.18
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate with MolForge

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Related Compounds

N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide
CID 163251486
N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide
CID 174055627
tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate
CID 82791697
1-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[(2R)-3-(dimethylamino)-2-fluoropropyl]urea
CID 163251815
N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide
CID 163251051
tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate
CID 118903420
tert-butyl 5-(ethylcarbamoylamino)-2-pyridin-3-ylimidazo[4,5-b]pyridine-3-carboxylate
CID 25210616
tert-butyl 3-fluoro-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 118798667
tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 134554642
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
1-O-tert-butyl 3-O-methyl 3-(4-methoxy-N-methylanilino)azetidine-1,3-dicarboxylate
CID 154703081
tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate
CID 170240770

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate (CID 163251501) is tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate is COc1cccc(OC)c1-c1cn(SF)c2nc(NC(=O)NCC3(F)CN(C(=O)OC(C)(C)C)C3)ccc12.
What is the InChIKey of tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is JSADWOSTSILQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O5S/c1-24(2,3)37-23(34)31-13-25(26,14-31)12-28-22(33)30-19-10-9-15-16(11-32(38-27)21(15)29-19)20-17(35-4)7-6-8-18(20)36-5/h6-11H,12-14H2,1-5H3,(H2,28,29,30,33).
What are the key properties of tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 549.60 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 163251501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).