tert-butyl (1S)-1-[[3-amino-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-benzamido-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-[[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;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-3-carboxylic acid

C133H131F8N23O21 — CID 157422255

About tert-butyl (1S)-1-[[3-amino-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-benzamido-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-[[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;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-3-carboxylic acid

tert-butyl (1S)-1-[[3-amino-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-benzamido-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-[[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;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-3-carboxylic acid (PubChem CID 157422255) has the molecular formula C133H131F8N23O21 and a molecular weight of 2539.63 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-amino-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-benzamido-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-[[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;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-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (1S)-1-[[3-amino-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-benzamido-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-[[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;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-3-carboxylic acid
• PubChem CID: 157422255
• Molecular Formula: C133H131F8N23O21
• Molecular Weight: 2539.63 g/mol
• Exact Mass: 2537.98
• IUPAC Name: tert-butyl (1S)-1-[[3-amino-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-benzamido-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-[[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;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-3-carboxylic acid
• SMILES: Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)O)cnn12.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(N)cnn12.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.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(NC(=O)c3ccccc3)cnn12
• InChI: InChI=1S/C37H34F2N6O5.C35H38F2N6O6.C31H29F2N5O6.C30H30F2N6O4/c1-20-23-13-15-28(25(23)12-11-24(20)36(49)50-37(2,3)4)43-35(48)31-17-29(34(47)40-18-21-10-14-26(38)27(39)16-21)42-32-30(19-41-45(31)32)44-33(46)22-8-6-5-7-9-22;1-18-20-11-13-25(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;1-15-17-8-10-23(19(17)7-6-18(15)30(43)44-31(2,3)4)37-28(40)25-12-24(36-26-20(29(41)42)14-35-38(25)26)27(39)34-13-16-5-9-21(32)22(33)11-16;1-15-17-8-10-23(19(17)7-6-18(15)29(41)42-30(2,3)4)37-28(40)25-12-24(36-26-22(33)14-35-38(25)26)27(39)34-13-16-5-9-20(31)21(32)11-16/h5-12,14,16-17,19,28H,13,15,18H2,1-4H3,(H,40,47)(H,43,48)(H,44,46);8-10,12,14-15,17,25H,11,13,16H2,1-7H3,(H,38,44)(H,41,45)(H,42,47);5-7,9,11-12,14,23H,8,10,13H2,1-4H3,(H,34,39)(H,37,40)(H,41,42);5-7,9,11-12,14,23H,8,10,13,33H2,1-4H3,(H,34,39)(H,37,40)/t28-;25-;2*23-/m0000/s1
• InChIKey: BPNXHKMBOHUBCQ-XVYMPDOQSA-N
• XLogP: 20.35
• TPSA: 589.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2539.63
LogP ≤ 5	20.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

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-[[3-amino-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-benzamido-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-[[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;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-3-carboxylic acid?

The IUPAC name of tert-butyl (1S)-1-[[3-amino-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-benzamido-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-[[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;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-3-carboxylic acid (CID 157422255) is tert-butyl (1S)-1-[[3-amino-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-benzamido-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-[[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;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-3-carboxylic acid.

What is the SMILES notation for tert-butyl (1S)-1-[[3-amino-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-benzamido-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-[[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;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-3-carboxylic acid?

The canonical SMILES for tert-butyl (1S)-1-[[3-amino-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-benzamido-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-[[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;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-3-carboxylic acid is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)O)cnn12.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(N)cnn12.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.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(NC(=O)c3ccccc3)cnn12.

What is the InChIKey of tert-butyl (1S)-1-[[3-amino-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-benzamido-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-[[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;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-3-carboxylic acid?

The InChIKey is BPNXHKMBOHUBCQ-XVYMPDOQSA-N. The full InChI is InChI=1S/C37H34F2N6O5.C35H38F2N6O6.C31H29F2N5O6.C30H30F2N6O4/c1-20-23-13-15-28(25(23)12-11-24(20)36(49)50-37(2,3)4)43-35(48)31-17-29(34(47)40-18-21-10-14-26(38)27(39)16-21)42-32-30(19-41-45(31)32)44-33(46)22-8-6-5-7-9-22;1-18-20-11-13-25(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;1-15-17-8-10-23(19(17)7-6-18(15)30(43)44-31(2,3)4)37-28(40)25-12-24(36-26-20(29(41)42)14-35-38(25)26)27(39)34-13-16-5-9-21(32)22(33)11-16;1-15-17-8-10-23(19(17)7-6-18(15)29(41)42-30(2,3)4)37-28(40)25-12-24(36-26-22(33)14-35-38(25)26)27(39)34-13-16-5-9-20(31)21(32)11-16/h5-12,14,16-17,19,28H,13,15,18H2,1-4H3,(H,40,47)(H,43,48)(H,44,46);8-10,12,14-15,17,25H,11,13,16H2,1-7H3,(H,38,44)(H,41,45)(H,42,47);5-7,9,11-12,14,23H,8,10,13H2,1-4H3,(H,34,39)(H,37,40)(H,41,42);5-7,9,11-12,14,23H,8,10,13,33H2,1-4H3,(H,34,39)(H,37,40)/t28-;25-;2*23-/m0000/s1.

What are the key properties of tert-butyl (1S)-1-[[3-amino-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-benzamido-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-[[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;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-3-carboxylic acid?

tert-butyl (1S)-1-[[3-amino-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-benzamido-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-[[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;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-3-carboxylic acid has a molecular weight of 2539.63 g/mol, XLogP of 20.35, 28 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-1-[[3-amino-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-benzamido-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-[[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;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-3-carboxylic acid is sourced from PubChem (CID 157422255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).