N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

C28H31FN6O3 — CID 70969092

About N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (PubChem CID 70969092) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
• PubChem CID: 70969092
• Molecular Formula: C28H31FN6O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
• SMILES: CC1=C(C(=O)NCC(N)=O)N=C(C(NC(=O)c2nn(Cc3ccc(F)cc3)c3ccccc23)C(C)(C)C)C1
• InChI: InChI=1S/C28H31FN6O3/c1-16-13-20(32-23(16)26(37)31-14-22(30)36)25(28(2,3)4)33-27(38)24-19-7-5-6-8-21(19)35(34-24)15-17-9-11-18(29)12-10-17/h5-12,25H,13-15H2,1-4H3,(H2,30,36)(H,31,37)(H,33,38)
• InChIKey: LRZNUQGOTIFBFM-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 131.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?

The IUPAC name of N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (CID 70969092) is N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.

What is the SMILES notation for N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?

The canonical SMILES for N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is CC1=C(C(=O)NCC(N)=O)N=C(C(NC(=O)c2nn(Cc3ccc(F)cc3)c3ccccc23)C(C)(C)C)C1.

What is the InChIKey of N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?

The InChIKey is LRZNUQGOTIFBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-16-13-20(32-23(16)26(37)31-14-22(30)36)25(28(2,3)4)33-27(38)24-19-7-5-6-8-21(19)35(34-24)15-17-9-11-18(29)12-10-17/h5-12,25H,13-15H2,1-4H3,(H2,30,36)(H,31,37)(H,33,38).

What are the key properties of N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?

N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[(2-amino-2-oxoethyl)carbamoyl]-4-methyl-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 70969092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).