1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane

C36H35ClF2N8O3 — CID 159560906

About 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane (PubChem CID 159560906) has the molecular formula C36H35ClF2N8O3 and a molecular weight of 701.18 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane
• PubChem CID: 159560906
• Molecular Formula: C36H35ClF2N8O3
• Molecular Weight: 701.18 g/mol
• Exact Mass: 700.25
• IUPAC Name: 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane
• SMILES: C.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(N4CCCC4)nc3)cc12
• InChI: InChI=1S/C35H31ClF2N8O3.CH4/c36-26-8-2-1-6-23(26)24-7-5-9-27(31(24)38)42-34(49)29-15-22(37)18-45(29)30(47)19-46-28-11-10-20(14-25(28)32(43-46)33(39)48)21-16-40-35(41-17-21)44-12-3-4-13-44;/h1-2,5-11,14,16-17,22,29H,3-4,12-13,15,18-19H2,(H2,39,48)(H,42,49);1H4/t22-,29+;/m1./s1
• InChIKey: MGPIRPQVDQIQTI-XXKADLLFSA-N
• XLogP: 5.87
• TPSA: 139.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.18
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane?

The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane (CID 159560906) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane.

What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane?

The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane is C.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(N4CCCC4)nc3)cc12.

What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane?

The InChIKey is MGPIRPQVDQIQTI-XXKADLLFSA-N. The full InChI is InChI=1S/C35H31ClF2N8O3.CH4/c36-26-8-2-1-6-23(26)24-7-5-9-27(31(24)38)42-34(49)29-15-22(37)18-45(29)30(47)19-46-28-11-10-20(14-25(28)32(43-46)33(39)48)21-16-40-35(41-17-21)44-12-3-4-13-44;/h1-2,5-11,14,16-17,22,29H,3-4,12-13,15,18-19H2,(H2,39,48)(H,42,49);1H4/t22-,29+;/m1./s1.

What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane?

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane has a molecular weight of 701.18 g/mol, XLogP of 5.87, 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)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane is sourced from PubChem (CID 159560906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).