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

C64H65F4N11O11 — CID 159061901

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

tert-butyl (1S)-1-[[2-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methane;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 159061901) has the molecular formula C64H65F4N11O11 and a molecular weight of 1240.28 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[2-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methane;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-1-[[2-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methane;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 159061901
• Molecular Formula: C64H65F4N11O11
• Molecular Weight: 1240.28 g/mol
• Exact Mass: 1239.48
• IUPAC Name: tert-butyl (1S)-1-[[2-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methane;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: C.COC(=O)c1cc2nc(C(=O)NCc3ccc(F)c(F)c3)cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n2n1.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2cc(C(N)=O)nn12
• InChI: InChI=1S/C32H31F2N5O6.C31H30F2N6O5.CH4/c1-16-18-9-11-23(20(18)8-7-19(16)30(42)45-32(2,3)4)37-29(41)26-13-24(36-27-14-25(31(43)44-5)38-39(26)27)28(40)35-15-17-6-10-21(33)22(34)12-17;1-15-17-8-10-22(19(17)7-6-18(15)30(43)44-31(2,3)4)37-29(42)25-12-24(36-26-13-23(27(34)40)38-39(25)26)28(41)35-14-16-5-9-20(32)21(33)11-16;/h6-8,10,12-14,23H,9,11,15H2,1-5H3,(H,35,40)(H,37,41);5-7,9,11-13,22H,8,10,14H2,1-4H3,(H2,34,40)(H,35,41)(H,37,42);1H4/t23-;22-;/m00./s1
• InChIKey: JYOQCEBWVWQCNC-NGQCLHCUSA-N
• XLogP: 8.76
• TPSA: 298.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.28
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[2-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methane;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of tert-butyl (1S)-1-[[2-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methane;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 159061901) is tert-butyl (1S)-1-[[2-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methane;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for tert-butyl (1S)-1-[[2-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methane;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for tert-butyl (1S)-1-[[2-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methane;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate is C.COC(=O)c1cc2nc(C(=O)NCc3ccc(F)c(F)c3)cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n2n1.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2cc(C(N)=O)nn12.

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

The InChIKey is JYOQCEBWVWQCNC-NGQCLHCUSA-N. The full InChI is InChI=1S/C32H31F2N5O6.C31H30F2N6O5.CH4/c1-16-18-9-11-23(20(18)8-7-19(16)30(42)45-32(2,3)4)37-29(41)26-13-24(36-27-14-25(31(43)44-5)38-39(26)27)28(40)35-15-17-6-10-21(33)22(34)12-17;1-15-17-8-10-22(19(17)7-6-18(15)30(43)44-31(2,3)4)37-29(42)25-12-24(36-26-13-23(27(34)40)38-39(25)26)28(41)35-14-16-5-9-20(32)21(33)11-16;/h6-8,10,12-14,23H,9,11,15H2,1-5H3,(H,35,40)(H,37,41);5-7,9,11-13,22H,8,10,14H2,1-4H3,(H2,34,40)(H,35,41)(H,37,42);1H4/t23-;22-;/m00./s1.

What are the key properties of tert-butyl (1S)-1-[[2-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methane;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?

tert-butyl (1S)-1-[[2-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methane;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 1240.28 g/mol, XLogP of 8.76, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-1-[[2-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methane;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 159061901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).