tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-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-formylpyrazolo[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-(hydroxymethyl)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

C130H124ClF8N21O20 — CID 157169852

About tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-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-formylpyrazolo[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-(hydroxymethyl)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-[(2-chloroanilino)methyl]-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-formylpyrazolo[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-(hydroxymethyl)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 157169852) has the molecular formula C130H124ClF8N21O20 and a molecular weight of 2487.99 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-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-formylpyrazolo[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-(hydroxymethyl)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-[(2-chloroanilino)methyl]-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-formylpyrazolo[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-(hydroxymethyl)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: 157169852
• Molecular Formula: C130H124ClF8N21O20
• Molecular Weight: 2487.99 g/mol
• Exact Mass: 2485.89
• IUPAC Name: tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-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-formylpyrazolo[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-(hydroxymethyl)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(C=O)cnn12.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(CNc3ccccc3Cl)cnn12.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(CO)cnn12
• InChI: InChI=1S/C37H35ClF2N6O4.C31H29F2N5O6.C31H31F2N5O5.C31H29F2N5O5/c1-20-23-12-14-29(25(23)11-10-24(20)36(49)50-37(2,3)4)45-35(48)32-16-31(34(47)42-17-21-9-13-27(39)28(40)15-21)44-33-22(19-43-46(32)33)18-41-30-8-6-5-7-26(30)38;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;2*1-16-19-8-10-24(21(19)7-6-20(16)30(42)43-31(2,3)4)37-29(41)26-12-25(36-27-18(15-39)14-35-38(26)27)28(40)34-13-17-5-9-22(32)23(33)11-17/h5-11,13,15-16,19,29,41H,12,14,17-18H2,1-4H3,(H,42,47)(H,45,48);5-7,9,11-12,14,23H,8,10,13H2,1-4H3,(H,34,39)(H,37,40)(H,41,42);5-7,9,11-12,14,24,39H,8,10,13,15H2,1-4H3,(H,34,40)(H,37,41);5-7,9,11-12,14-15,24H,8,10,13H2,1-4H3,(H,34,40)(H,37,41)/t29-;23-;2*24-/m0000/s1
• InChIKey: ANIKFGPQTVQADG-FTWJYHNCSA-N
• XLogP: 19.74
• TPSA: 545.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2487.99
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-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-formylpyrazolo[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-(hydroxymethyl)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-[(2-chloroanilino)methyl]-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-formylpyrazolo[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-(hydroxymethyl)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 157169852) is tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-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-formylpyrazolo[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-(hydroxymethyl)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-[(2-chloroanilino)methyl]-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-formylpyrazolo[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-(hydroxymethyl)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-[(2-chloroanilino)methyl]-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-formylpyrazolo[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-(hydroxymethyl)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(C=O)cnn12.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(CNc3ccccc3Cl)cnn12.Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(CO)cnn12.

What is the InChIKey of tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-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-formylpyrazolo[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-(hydroxymethyl)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 ANIKFGPQTVQADG-FTWJYHNCSA-N. The full InChI is InChI=1S/C37H35ClF2N6O4.C31H29F2N5O6.C31H31F2N5O5.C31H29F2N5O5/c1-20-23-12-14-29(25(23)11-10-24(20)36(49)50-37(2,3)4)45-35(48)32-16-31(34(47)42-17-21-9-13-27(39)28(40)15-21)44-33-22(19-43-46(32)33)18-41-30-8-6-5-7-26(30)38;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;2*1-16-19-8-10-24(21(19)7-6-20(16)30(42)43-31(2,3)4)37-29(41)26-12-25(36-27-18(15-39)14-35-38(26)27)28(40)34-13-17-5-9-22(32)23(33)11-17/h5-11,13,15-16,19,29,41H,12,14,17-18H2,1-4H3,(H,42,47)(H,45,48);5-7,9,11-12,14,23H,8,10,13H2,1-4H3,(H,34,39)(H,37,40)(H,41,42);5-7,9,11-12,14,24,39H,8,10,13,15H2,1-4H3,(H,34,40)(H,37,41);5-7,9,11-12,14-15,24H,8,10,13H2,1-4H3,(H,34,40)(H,37,41)/t29-;23-;2*24-/m0000/s1.

What are the key properties of tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-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-formylpyrazolo[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-(hydroxymethyl)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-[(2-chloroanilino)methyl]-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-formylpyrazolo[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-(hydroxymethyl)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 2487.99 g/mol, XLogP of 19.74, 30 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-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-formylpyrazolo[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-(hydroxymethyl)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 157169852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).