tert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C36H33ClF2N6O6S — CID 58916599

IUPACtert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(S(=O)(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C36H33ClF2N6O6S/c1-19-21-12-14-27(23(21)11-10-22(19)35(48)51-36(2,3)4)43-34(47)30-16-29(33(46)40-17-20-9-13-25(38)26(39)15-20)42-32-31(18-41-45(30)32)52(49,50)44-28-8-6-5-7-24(28)37/h5-11,13,15-16,18,27,44H,12,14,17H2,1-4H3,(H,40,46)(H,43,47)/t27-/m0/s1
InChIKeyZCUHDHFTYSNFFC-MHZLTWQESA-N
MW751.21 g/mol
LogP6.07
Rot. Bonds9

About tert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58916599) has the molecular formula C36H33ClF2N6O6S and a molecular weight of 751.21 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID58916599
Molecular FormulaC36H33ClF2N6O6S
Molecular Weight751.21 g/mol
Exact Mass750.18
IUPAC Nametert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(S(=O)(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C36H33ClF2N6O6S/c1-19-21-12-14-27(23(21)11-10-22(19)35(48)51-36(2,3)4)43-34(47)30-16-29(33(46)40-17-20-9-13-25(38)26(39)15-20)42-32-31(18-41-45(30)32)52(49,50)44-28-8-6-5-7-24(28)37/h5-11,13,15-16,18,27,44H,12,14,17H2,1-4H3,(H,40,46)(H,43,47)/t27-/m0/s1
InChIKeyZCUHDHFTYSNFFC-MHZLTWQESA-N
XLogP6.07
TPSA160.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.21
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 58916599) is tert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(S(=O)(=O)Nc3ccccc3Cl)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is ZCUHDHFTYSNFFC-MHZLTWQESA-N. The full InChI is InChI=1S/C36H33ClF2N6O6S/c1-19-21-12-14-27(23(21)11-10-22(19)35(48)51-36(2,3)4)43-34(47)30-16-29(33(46)40-17-20-9-13-25(38)26(39)15-20)42-32-31(18-41-45(30)32)52(49,50)44-28-8-6-5-7-24(28)37/h5-11,13,15-16,18,27,44H,12,14,17H2,1-4H3,(H,40,46)(H,43,47)/t27-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 751.21 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 58916599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).