1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide

C32H27F2N7O4 — CID 145080334

About 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide (PubChem CID 145080334) has the molecular formula C32H27F2N7O4 and a molecular weight of 611.61 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide
• PubChem CID: 145080334
• Molecular Formula: C32H27F2N7O4
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.21
• IUPAC Name: 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide
• SMILES: Cc1ccccc1-c1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(Oc4cncnc4)ccc32)c1F
• InChI: InChI=1S/C32H27F2N7O4/c1-18-5-2-3-6-22(18)23-7-4-8-25(29(23)34)38-32(44)27-11-19(33)15-40(27)28(42)16-41-26-10-9-20(45-21-13-36-17-37-14-21)12-24(26)30(39-41)31(35)43/h2-10,12-14,17,19,27H,11,15-16H2,1H3,(H2,35,43)(H,38,44)/t19-,27+/m1/s1
• InChIKey: UGRHVXMZAHYFCM-WINIVTDRSA-N
• XLogP: 4.41
• 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	611.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide (CID 145080334) is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide is Cc1ccccc1-c1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(Oc4cncnc4)ccc32)c1F.

What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide?

The InChIKey is UGRHVXMZAHYFCM-WINIVTDRSA-N. The full InChI is InChI=1S/C32H27F2N7O4/c1-18-5-2-3-6-22(18)23-7-4-8-25(29(23)34)38-32(44)27-11-19(33)15-40(27)28(42)16-41-26-10-9-20(45-21-13-36-17-37-14-21)12-24(26)30(39-41)31(35)43/h2-10,12-14,17,19,27H,11,15-16H2,1H3,(H2,35,43)(H,38,44)/t19-,27+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide?

1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide has a molecular weight of 611.61 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide is sourced from PubChem (CID 145080334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).