1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C26H25FN8O3 — CID 118323753

About 1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323753) has the molecular formula C26H25FN8O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 118323753
• Molecular Formula: C26H25FN8O3
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.20
• IUPAC Name: 1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: NCc1ccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)cc1
• InChI: InChI=1S/C26H25FN8O3/c27-18-10-22(26(38)32-19-4-1-15(11-28)2-5-19)34(13-18)23(36)14-35-21-6-3-16(17-7-8-30-31-12-17)9-20(21)24(33-35)25(29)37/h1-9,12,18,22H,10-11,13-14,28H2,(H2,29,37)(H,32,38)/t18-,22+/m1/s1
• InChIKey: LUAIUZSIJQWRGK-GCJKJVERSA-N
• XLogP: 1.63
• TPSA: 162.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323753) is 1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NCc1ccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)cc1.

What is the InChIKey of 1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is LUAIUZSIJQWRGK-GCJKJVERSA-N. The full InChI is InChI=1S/C26H25FN8O3/c27-18-10-22(26(38)32-19-4-1-15(11-28)2-5-19)34(13-18)23(36)14-35-21-6-3-16(17-7-8-30-31-12-17)9-20(21)24(33-35)25(29)37/h1-9,12,18,22H,10-11,13-14,28H2,(H2,29,37)(H,32,38)/t18-,22+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 516.54 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).