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

C35H38F2N6O6 — CID 58916713

About tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58916713) has the molecular formula C35H38F2N6O6 and a molecular weight of 676.72 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 58916713
• Molecular Formula: C35H38F2N6O6
• Molecular Weight: 676.72 g/mol
• Exact Mass: 676.28
• IUPAC Name: tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• SMILES: Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(NC(=O)OC(C)(C)C)cnn12
• InChI: InChI=1S/C35H38F2N6O6/c1-18-20-11-13-25(22(20)10-9-21(18)32(46)48-34(2,3)4)41-31(45)28-15-26(30(44)38-16-19-8-12-23(36)24(37)14-19)40-29-27(17-39-43(28)29)42-33(47)49-35(5,6)7/h8-10,12,14-15,17,25H,11,13,16H2,1-7H3,(H,38,44)(H,41,45)(H,42,47)/t25-/m0/s1
• InChIKey: ZLJLCAWELBFFFF-VWLOTQADSA-N
• XLogP: 5.97
• TPSA: 153.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.72
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 58916713) is tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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(NC(=O)OC(C)(C)C)cnn12.

What is the InChIKey of tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The InChIKey is ZLJLCAWELBFFFF-VWLOTQADSA-N. The full InChI is InChI=1S/C35H38F2N6O6/c1-18-20-11-13-25(22(20)10-9-21(18)32(46)48-34(2,3)4)41-31(45)28-15-26(30(44)38-16-19-8-12-23(36)24(37)14-19)40-29-27(17-39-43(28)29)42-33(47)49-35(5,6)7/h8-10,12,14-15,17,25H,11,13,16H2,1-7H3,(H,38,44)(H,41,45)(H,42,47)/t25-/m0/s1.

What are the key properties of tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 676.72 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 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-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 58916713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).