tert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate

C33H35F3N4O5S — CID 166900487

IUPACtert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCCN(C)S(=O)(=O)c1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c(F)c4)cc32)c1F
InChIInChI=1S/C33H35F3N4O5S/c1-6-38(5)46(43,44)28-12-9-24(34)29(30(28)36)31(41)22-8-10-26-23(22)17-21(19-37-26)20-7-11-27(25(35)18-20)39-13-15-40(16-14-39)32(42)45-33(2,3)4/h7-9,11-12,17-19H,6,10,13-16H2,1-5H3
InChIKeyURPYQOZHHGOCBK-UHFFFAOYSA-N
MW656.73 g/mol
LogP5.69
Rot. Bonds7

About tert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 166900487) has the molecular formula C33H35F3N4O5S and a molecular weight of 656.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID166900487
Molecular FormulaC33H35F3N4O5S
Molecular Weight656.73 g/mol
Exact Mass656.23
IUPAC Nametert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCCN(C)S(=O)(=O)c1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c(F)c4)cc32)c1F
InChIInChI=1S/C33H35F3N4O5S/c1-6-38(5)46(43,44)28-12-9-24(34)29(30(28)36)31(41)22-8-10-26-23(22)17-21(19-37-26)20-7-11-27(25(35)18-20)39-13-15-40(16-14-39)32(42)45-33(2,3)4/h7-9,11-12,17-19H,6,10,13-16H2,1-5H3
InChIKeyURPYQOZHHGOCBK-UHFFFAOYSA-N
XLogP5.69
TPSA100.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate (CID 166900487) is tert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate is CCN(C)S(=O)(=O)c1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c(F)c4)cc32)c1F.
What is the InChIKey of tert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is URPYQOZHHGOCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O5S/c1-6-38(5)46(43,44)28-12-9-24(34)29(30(28)36)31(41)22-8-10-26-23(22)17-21(19-37-26)20-7-11-27(25(35)18-20)39-13-15-40(16-14-39)32(42)45-33(2,3)4/h7-9,11-12,17-19H,6,10,13-16H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 656.73 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-[3-[ethyl(methyl)sulfamoyl]-2,6-difluorobenzoyl]-7H-cyclopenta[b]pyridin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 166900487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).