2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate

C134H129IN30O18 — CID 158151341

About 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate

2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate (PubChem CID 158151341) has the molecular formula C134H129IN30O18 and a molecular weight of 2574.60 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate.

Molecular Properties

• Compound Name: 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate
• PubChem CID: 158151341
• Molecular Formula: C134H129IN30O18
• Molecular Weight: 2574.60 g/mol
• Exact Mass: 2572.91
• IUPAC Name: 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1.COC(=O)c1ccc(-c2nn(CC(=O)O)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1.COC(=O)c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1.COC(=O)c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2I)cc1.O=C(O)c1ccc(-c2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1
• InChI: InChI=1S/C31H29N9O3.C30H27N9O3.C30H31N5O4.C26H23N5O4.C17H19IN2O4/c1-43-30(42)20-8-6-19(7-9-20)29-25(16-40(37-29)18-28(41)39-11-10-26-27(17-39)36-38-35-26)23-14-32-31(33-15-23)34-24-12-21-4-2-3-5-22(21)13-24;40-27(38-10-9-25-26(16-38)35-37-34-25)17-39-15-24(28(36-39)18-5-7-19(8-6-18)29(41)42)22-13-31-30(32-14-22)33-23-11-20-3-1-2-4-21(20)12-23;1-30(2,3)39-26(36)18-35-17-25(27(34-35)19-9-11-20(12-10-19)28(37)38-4)23-15-31-29(32-16-23)33-24-13-21-7-5-6-8-22(21)14-24;1-35-25(34)17-8-6-16(7-9-17)24-22(14-31(30-24)15-23(32)33)20-12-27-26(28-13-20)29-21-10-18-4-2-3-5-19(18)11-21;1-17(2,3)24-14(21)10-20-9-13(18)15(19-20)11-5-7-12(8-6-11)16(22)23-4/h2-9,14-16,24H,10-13,17-18H2,1H3,(H,32,33,34)(H,35,36,38);1-8,13-15,23H,9-12,16-17H2,(H,41,42)(H,31,32,33)(H,34,35,37);5-12,15-17,24H,13-14,18H2,1-4H3,(H,31,32,33);2-9,12-14,21H,10-11,15H2,1H3,(H,32,33)(H,27,28,29);5-9H,10H2,1-4H3
• InChIKey: FVDLORSNTPVIDL-UHFFFAOYSA-N
• XLogP: 17.52
• TPSA: 596.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 32
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2574.60
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate?

The IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate (CID 158151341) is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate.

What is the SMILES notation for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate?

The canonical SMILES for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate is COC(=O)c1ccc(-c2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1.COC(=O)c1ccc(-c2nn(CC(=O)O)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1.COC(=O)c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1.COC(=O)c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2I)cc1.O=C(O)c1ccc(-c2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1.

What is the InChIKey of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate?

The InChIKey is FVDLORSNTPVIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O3.C30H27N9O3.C30H31N5O4.C26H23N5O4.C17H19IN2O4/c1-43-30(42)20-8-6-19(7-9-20)29-25(16-40(37-29)18-28(41)39-11-10-26-27(17-39)36-38-35-26)23-14-32-31(33-15-23)34-24-12-21-4-2-3-5-22(21)13-24;40-27(38-10-9-25-26(16-38)35-37-34-25)17-39-15-24(28(36-39)18-5-7-19(8-6-18)29(41)42)22-13-31-30(32-14-22)33-23-11-20-3-1-2-4-21(20)12-23;1-30(2,3)39-26(36)18-35-17-25(27(34-35)19-9-11-20(12-10-19)28(37)38-4)23-15-31-29(32-16-23)33-24-13-21-7-5-6-8-22(21)14-24;1-35-25(34)17-8-6-16(7-9-17)24-22(14-31(30-24)15-23(32)33)20-12-27-26(28-13-20)29-21-10-18-4-2-3-5-19(18)11-21;1-17(2,3)24-14(21)10-20-9-13(18)15(19-20)11-5-7-12(8-6-11)16(22)23-4/h2-9,14-16,24H,10-13,17-18H2,1H3,(H,32,33,34)(H,35,36,38);1-8,13-15,23H,9-12,16-17H2,(H,41,42)(H,31,32,33)(H,34,35,37);5-12,15-17,24H,13-14,18H2,1-4H3,(H,31,32,33);2-9,12-14,21H,10-11,15H2,1H3,(H,32,33)(H,27,28,29);5-9H,10H2,1-4H3.

What are the key properties of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate?

2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate has a molecular weight of 2574.60 g/mol, XLogP of 17.52, 32 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate is sourced from PubChem (CID 158151341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).