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

C36H35F2N7O6S — CID 59460636

IUPACtert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylsulfamoylamino)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(NS(=O)(=O)Nc3ccccc3)cnn12
InChIInChI=1S/C36H35F2N7O6S/c1-20-23-13-15-28(25(23)12-11-24(20)35(48)51-36(2,3)4)42-34(47)31-17-29(33(46)39-18-21-10-14-26(37)27(38)16-21)41-32-30(19-40-45(31)32)44-52(49,50)43-22-8-6-5-7-9-22/h5-12,14,16-17,19,28,43-44H,13,15,18H2,1-4H3,(H,39,46)(H,42,47)/t28-/m0/s1
InChIKeyJYVVPVHNPCUZPE-NDEPHWFRSA-N
MW731.78 g/mol
LogP5.39
Rot. Bonds10

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

tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylsulfamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59460636) has the molecular formula C36H35F2N7O6S and a molecular weight of 731.78 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylsulfamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylsulfamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59460636
Molecular FormulaC36H35F2N7O6S
Molecular Weight731.78 g/mol
Exact Mass731.23
IUPAC Nametert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylsulfamoylamino)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(NS(=O)(=O)Nc3ccccc3)cnn12
InChIInChI=1S/C36H35F2N7O6S/c1-20-23-13-15-28(25(23)12-11-24(20)35(48)51-36(2,3)4)42-34(47)31-17-29(33(46)39-18-21-10-14-26(37)27(38)16-21)41-32-30(19-40-45(31)32)44-52(49,50)43-22-8-6-5-7-9-22/h5-12,14,16-17,19,28,43-44H,13,15,18H2,1-4H3,(H,39,46)(H,42,47)/t28-/m0/s1
InChIKeyJYVVPVHNPCUZPE-NDEPHWFRSA-N
XLogP5.39
TPSA172.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.78
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylsulfamoylamino)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-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylsulfamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59460636) is tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylsulfamoylamino)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-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylsulfamoylamino)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-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylsulfamoylamino)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(NS(=O)(=O)Nc3ccccc3)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylsulfamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is JYVVPVHNPCUZPE-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H35F2N7O6S/c1-20-23-13-15-28(25(23)12-11-24(20)35(48)51-36(2,3)4)42-34(47)31-17-29(33(46)39-18-21-10-14-26(37)27(38)16-21)41-32-30(19-40-45(31)32)44-52(49,50)43-22-8-6-5-7-9-22/h5-12,14,16-17,19,28,43-44H,13,15,18H2,1-4H3,(H,39,46)(H,42,47)/t28-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylsulfamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylsulfamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 731.78 g/mol, XLogP of 5.39, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylsulfamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59460636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).