1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide

C31H24ClF2N7O4 — CID 123507223

About 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide

1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide (PubChem CID 123507223) has the molecular formula C31H24ClF2N7O4 and a molecular weight of 632.03 g/mol. Its IUPAC name is 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide
• PubChem CID: 123507223
• Molecular Formula: C31H24ClF2N7O4
• Molecular Weight: 632.03 g/mol
• Exact Mass: 631.15
• IUPAC Name: 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3cncnc3)cc12
• InChI: InChI=1S/C31H24ClF2N7O4/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/h1-9,11-13,16-17,26H,10,14-15H2,(H2,35,43)(H,38,44)
• InChIKey: UPKARXJXTLSKQF-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 145.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.03
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide?

The IUPAC name of 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide (CID 123507223) is 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide?

The canonical SMILES for 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3cncnc3)cc12.

What is the InChIKey of 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide?

The InChIKey is UPKARXJXTLSKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF2N7O4/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/h1-9,11-13,16-17,26H,10,14-15H2,(H2,35,43)(H,38,44).

What are the key properties of 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide?

1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide has a molecular weight of 632.03 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide is sourced from PubChem (CID 123507223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).