(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride

C130H127Br4Cl3F4N22O16 — CID 158652663

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride (PubChem CID 158652663) has the molecular formula C130H127Br4Cl3F4N22O16 and a molecular weight of 2755.55 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride
• PubChem CID: 158652663
• Molecular Formula: C130H127Br4Cl3F4N22O16
• Molecular Weight: 2755.55 g/mol
• Exact Mass: 2748.55
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride
• SMILES: Brc1ccc2c(c1)C=CC2.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)c1cn(CC(=O)O)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cncnc3)cc12.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(Nc3cncnc3)ccc21.Cl.Nc1cncnc1.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C32H26ClF2N7O3.C19H21N5O3.C17H15ClF2N2O.C16H18BrNO3.C16H14N4O3.C11H9BrO.C9H7Br.C6H11BrO2.C4H5N3.ClH/c1-18(43)31-24-12-20(38-21-13-36-17-37-14-21)9-10-27(24)42(40-31)16-29(44)41-15-19(34)11-28(41)32(45)39-26-8-4-6-23(30(26)35)22-5-2-3-7-25(22)33;1-19(2,3)27-17(25)10-24-9-15(18(20)26)14-6-12(4-5-16(14)24)23-13-7-21-11-22-8-13;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-10(21)14-7-20(8-16(22)23)15-3-2-11(4-13(14)15)19-12-5-17-9-18-6-12;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;5-4-1-6-3-7-2-4;/h2-10,12-14,17,19,28,38H,11,15-16H2,1H3,(H,39,45);4-9,11,23H,10H2,1-3H3,(H2,20,26);1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2-7,9,19H,8H2,1H3,(H,22,23);2,4-6H,3H2,1H3;1,3-6H,2H2;4H2,1-3H3;1-3H,5H2;1H/t19-,28+;;10-,15+;;;;;;;/m1.1......./s1
• InChIKey: JOECDMCYQFKPBM-HZGKLYNYSA-N
• XLogP: 26.82
• TPSA: 515.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2755.55
LogP ≤ 5	26.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride (CID 158652663) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride is Brc1ccc2c(c1)C=CC2.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)c1cn(CC(=O)O)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cncnc3)cc12.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(Nc3cncnc3)ccc21.Cl.Nc1cncnc1.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride?

The InChIKey is JOECDMCYQFKPBM-HZGKLYNYSA-N. The full InChI is InChI=1S/C32H26ClF2N7O3.C19H21N5O3.C17H15ClF2N2O.C16H18BrNO3.C16H14N4O3.C11H9BrO.C9H7Br.C6H11BrO2.C4H5N3.ClH/c1-18(43)31-24-12-20(38-21-13-36-17-37-14-21)9-10-27(24)42(40-31)16-29(44)41-15-19(34)11-28(41)32(45)39-26-8-4-6-23(30(26)35)22-5-2-3-7-25(22)33;1-19(2,3)27-17(25)10-24-9-15(18(20)26)14-6-12(4-5-16(14)24)23-13-7-21-11-22-8-13;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-10(21)14-7-20(8-16(22)23)15-3-2-11(4-13(14)15)19-12-5-17-9-18-6-12;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;5-4-1-6-3-7-2-4;/h2-10,12-14,17,19,28,38H,11,15-16H2,1H3,(H,39,45);4-9,11,23H,10H2,1-3H3,(H2,20,26);1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2-7,9,19H,8H2,1H3,(H,22,23);2,4-6H,3H2,1H3;1,3-6H,2H2;4H2,1-3H3;1-3H,5H2;1H/t19-,28+;;10-,15+;;;;;;;/m1.1......./s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride?

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride has a molecular weight of 2755.55 g/mol, XLogP of 26.82, 26 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride is sourced from PubChem (CID 158652663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).