N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide

C30H29FN6O4S — CID 177323139

About N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide

N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide (PubChem CID 177323139) has the molecular formula C30H29FN6O4S and a molecular weight of 588.67 g/mol. Its IUPAC name is N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide
• PubChem CID: 177323139
• Molecular Formula: C30H29FN6O4S
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.20
• IUPAC Name: N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide
• SMILES: COc1ccc(Cn2ncc3c2CCN3S(=O)(=O)c2cc(C(=O)NCc3c(F)ccc4ncccc34)n(C)c2C)cc1
• InChI: InChI=1S/C30H29FN6O4S/c1-19-29(15-27(35(19)2)30(38)33-16-23-22-5-4-13-32-25(22)11-10-24(23)31)42(39,40)37-14-12-26-28(37)17-34-36(26)18-20-6-8-21(41-3)9-7-20/h4-11,13,15,17H,12,14,16,18H2,1-3H3,(H,33,38)
• InChIKey: LXIZANVVYJAIKG-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide?

The IUPAC name of N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide (CID 177323139) is N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide.

What is the SMILES notation for N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide?

The canonical SMILES for N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide is COc1ccc(Cn2ncc3c2CCN3S(=O)(=O)c2cc(C(=O)NCc3c(F)ccc4ncccc34)n(C)c2C)cc1.

What is the InChIKey of N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide?

The InChIKey is LXIZANVVYJAIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O4S/c1-19-29(15-27(35(19)2)30(38)33-16-23-22-5-4-13-32-25(22)11-10-24(23)31)42(39,40)37-14-12-26-28(37)17-34-36(26)18-20-6-8-21(41-3)9-7-20/h4-11,13,15,17H,12,14,16,18H2,1-3H3,(H,33,38).

What are the key properties of N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide?

N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide has a molecular weight of 588.67 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-fluoroquinolin-5-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrazol-4-yl]sulfonyl]-1,5-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 177323139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).