2-(3-carbamoyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride

C62H51Cl3F4N14O9 — CID 159304349

About 2-(3-carbamoyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride

2-(3-carbamoyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 159304349) has the molecular formula C62H51Cl3F4N14O9 and a molecular weight of 1318.53 g/mol. Its IUPAC name is 2-(3-carbamoyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(3-carbamoyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 159304349
• Molecular Formula: C62H51Cl3F4N14O9
• Molecular Weight: 1318.53 g/mol
• Exact Mass: 1316.30
• IUPAC Name: 2-(3-carbamoyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
• SMILES: Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3cncnc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(Oc3cncnc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C31H24ClF2N7O4.C17H15ClF2N2O.C14H11N5O4.ClH/c32-23-6-2-1-4-20(23)21-5-3-7-24(28(21)34)38-31(44)26-10-17(33)14-40(26)27(42)15-41-25-9-8-18(45-19-12-36-16-37-13-19)11-22(25)29(39-41)30(35)43;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;15-14(22)13-10-3-8(23-9-4-16-7-17-5-9)1-2-11(10)19(18-13)6-12(20)21;/h1-9,11-13,16-17,26H,10,14-15H2,(H2,35,43)(H,38,44);1-7,10,15,21H,8-9H2,(H,22,23);1-5,7H,6H2,(H2,15,22)(H,20,21);1H/t17-,26+;10-,15+;;/m11../s1
• InChIKey: KTRDEPSBIFNKLR-YQLHYPNNSA-N
• XLogP: 9.76
• TPSA: 319.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1318.53
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of 2-(3-carbamoyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (CID 159304349) is 2-(3-carbamoyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for 2-(3-carbamoyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for 2-(3-carbamoyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3cncnc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(Oc3cncnc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of 2-(3-carbamoyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is KTRDEPSBIFNKLR-YQLHYPNNSA-N. The full InChI is InChI=1S/C31H24ClF2N7O4.C17H15ClF2N2O.C14H11N5O4.ClH/c32-23-6-2-1-4-20(23)21-5-3-7-24(28(21)34)38-31(44)26-10-17(33)14-40(26)27(42)15-41-25-9-8-18(45-19-12-36-16-37-13-19)11-22(25)29(39-41)30(35)43;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;15-14(22)13-10-3-8(23-9-4-16-7-17-5-9)1-2-11(10)19(18-13)6-12(20)21;/h1-9,11-13,16-17,26H,10,14-15H2,(H2,35,43)(H,38,44);1-7,10,15,21H,8-9H2,(H,22,23);1-5,7H,6H2,(H2,15,22)(H,20,21);1H/t17-,26+;10-,15+;;/m11../s1.

What are the key properties of 2-(3-carbamoyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?

2-(3-carbamoyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 1318.53 g/mol, XLogP of 9.76, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-carbamoyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 159304349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).