5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C16H20FN5O4S — CID 145183130

IUPAC5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3c(n2)c(C(=O)O)cn3SF)CC1
InChIInChI=1S/C16H20FN5O4S/c1-16(2,3)26-15(25)21-6-4-20(5-7-21)11-8-18-13-12(19-11)10(14(23)24)9-22(13)27-17/h8-9H,4-7H2,1-3H3,(H,23,24)
InChIKeyQRPCPHAIDWWBBC-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.57
Rot. Bonds3

About 5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid

5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 145183130) has the molecular formula C16H20FN5O4S and a molecular weight of 397.43 g/mol. Its IUPAC name is 5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID145183130
Molecular FormulaC16H20FN5O4S
Molecular Weight397.43 g/mol
Exact Mass397.12
IUPAC Name5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3c(n2)c(C(=O)O)cn3SF)CC1
InChIInChI=1S/C16H20FN5O4S/c1-16(2,3)26-15(25)21-6-4-20(5-7-21)11-8-18-13-12(19-11)10(14(23)24)9-22(13)27-17/h8-9H,4-7H2,1-3H3,(H,23,24)
InChIKeyQRPCPHAIDWWBBC-UHFFFAOYSA-N
XLogP2.57
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-(6-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl)piperazine-1-carboxylate
CID 158782306
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
6-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-4-carboxylic acid
CID 143755941
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
tert-butyl 4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 66747847
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013
2-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
CID 169299170
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-(6-propan-2-yloxypyrimidin-4-yl)piperazine-1-carboxylate
CID 66748395

Frequently Asked Questions

What is the IUPAC name of 5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 145183130) is 5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cnc3c(n2)c(C(=O)O)cn3SF)CC1.
What is the InChIKey of 5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is QRPCPHAIDWWBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O4S/c1-16(2,3)26-15(25)21-6-4-20(5-7-21)11-8-18-13-12(19-11)10(14(23)24)9-22(13)27-17/h8-9H,4-7H2,1-3H3,(H,23,24).
What are the key properties of 5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluorosulfanyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 145183130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).