3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride

C₈₃H₇₀Cl₄F₆N₁₈O₁₆ — CID 160852451

About 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride

3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride (PubChem CID 160852451) has the molecular formula C₈₃H₇₀Cl₄F₆N₁₈O₁₆ and a molecular weight of 1831.38 g/mol. Its IUPAC name is 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride
• PubChem CID: 160852451
• Molecular Formula: C₈₃H₇₀Cl₄F₆N₁₈O₁₆
• Molecular Weight: 1831.38 g/mol
• Exact Mass: 1828.39
• IUPAC Name: 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride
• SMILES: COC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ncccc2Cl)c1F.COC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)O.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ncccc3Cl)c2F)c2ccc(C(=O)O)cc12.O=C(Nc1cccc(-c2ncccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C28H23ClF2N6O5.C27H21ClF2N6O5.C16H14ClF2N3O.C12H11N3O5.ClH/c1-42-28(41)14-7-8-20-17(10-14)25(26(32)39)35-37(20)13-22(38)36-12-15(30)11-21(36)27(40)34-19-6-2-4-16(23(19)31)24-18(29)5-3-9-33-24;28-17-4-2-8-32-23(17)15-3-1-5-18(22(15)30)33-26(39)20-10-14(29)11-35(20)21(37)12-36-19-7-6-13(27(40)41)9-16(19)24(34-36)25(31)38;17-11-4-2-6-20-15(11)10-3-1-5-12(14(10)19)22-16(23)13-7-9(18)8-21-13;1-20-12(19)6-2-3-8-7(4-6)10(11(13)18)14-15(8)5-9(16)17;/h2-10,15,21H,11-13H2,1H3,(H2,32,39)(H,34,40);1-9,14,20H,10-12H2,(H2,31,38)(H,33,39)(H,40,41);1-6,9,13,21H,7-8H2,(H,22,23);2-4H,5H2,1H3,(H2,13,18)(H,16,17);1H/t15-,21+;14-,20+;9-,13+;;/m111../s1
• InChIKey: UZXQOXUJNWPIRM-DMGVXJAASA-N
• XLogP: 10.23
• TPSA: 488.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1831.38
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride?

The IUPAC name of 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride (CID 160852451) is 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride.

What is the SMILES notation for 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride?

The canonical SMILES for 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride is COC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ncccc2Cl)c1F.COC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)O.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ncccc3Cl)c2F)c2ccc(C(=O)O)cc12.O=C(Nc1cccc(-c2ncccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride?

The InChIKey is UZXQOXUJNWPIRM-DMGVXJAASA-N. The full InChI is InChI=1S/C28H23ClF2N6O5.C27H21ClF2N6O5.C16H14ClF2N3O.C12H11N3O5.ClH/c1-42-28(41)14-7-8-20-17(10-14)25(26(32)39)35-37(20)13-22(38)36-12-15(30)11-21(36)27(40)34-19-6-2-4-16(23(19)31)24-18(29)5-3-9-33-24;28-17-4-2-8-32-23(17)15-3-1-5-18(22(15)30)33-26(39)20-10-14(29)11-35(20)21(37)12-36-19-7-6-13(27(40)41)9-16(19)24(34-36)25(31)38;17-11-4-2-6-20-15(11)10-3-1-5-12(14(10)19)22-16(23)13-7-9(18)8-21-13;1-20-12(19)6-2-3-8-7(4-6)10(11(13)18)14-15(8)5-9(16)17;/h2-10,15,21H,11-13H2,1H3,(H2,32,39)(H,34,40);1-9,14,20H,10-12H2,(H2,31,38)(H,33,39)(H,40,41);1-6,9,13,21H,7-8H2,(H,22,23);2-4H,5H2,1H3,(H2,13,18)(H,16,17);1H/t15-,21+;14-,20+;9-,13+;;/m111../s1.

What are the key properties of 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride?

3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride has a molecular weight of 1831.38 g/mol, XLogP of 10.23, 21 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid;2-(3-carbamoyl-5-methoxycarbonylindazol-1-yl)acetic acid;(2S,4R)-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-carbamoyl-1-[2-[(2S,4R)-2-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylate;hydrochloride is sourced from PubChem (CID 160852451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160852451 — identifiers, structure, computed properties (public domain)

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