3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile

C32H38FN7O — CID 146742870

About 3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile

3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile (PubChem CID 146742870) has the molecular formula C32H38FN7O and a molecular weight of 555.70 g/mol. Its IUPAC name is 3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile
• PubChem CID: 146742870
• Molecular Formula: C32H38FN7O
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.31
• IUPAC Name: 3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3cc(N(C)CCN4CCCC4)c(F)c(-c4c(C)ccc5[nH]ncc45)c3C#N)CC2)C1
• InChI: InChI=1S/C32H38FN7O/c1-4-28(41)40-20-32(21-40)9-13-39(14-10-32)26-17-27(37(3)15-16-38-11-5-6-12-38)31(33)30(23(26)18-34)29-22(2)7-8-25-24(29)19-35-36-25/h4,7-8,17,19H,1,5-6,9-16,20-21H2,2-3H3,(H,35,36)
• InChIKey: RLKVBUVILNRZRZ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 82.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile?

The IUPAC name of 3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile (CID 146742870) is 3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile.

What is the SMILES notation for 3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile?

The canonical SMILES for 3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile is C=CC(=O)N1CC2(CCN(c3cc(N(C)CCN4CCCC4)c(F)c(-c4c(C)ccc5[nH]ncc45)c3C#N)CC2)C1.

What is the InChIKey of 3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile?

The InChIKey is RLKVBUVILNRZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O/c1-4-28(41)40-20-32(21-40)9-13-39(14-10-32)26-17-27(37(3)15-16-38-11-5-6-12-38)31(33)30(23(26)18-34)29-22(2)7-8-25-24(29)19-35-36-25/h4,7-8,17,19H,1,5-6,9-16,20-21H2,2-3H3,(H,35,36).

What are the key properties of 3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile?

3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile has a molecular weight of 555.70 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile is sourced from PubChem (CID 146742870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).