4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile

C31H37FN6O2 — CID 148701438

IUPAC4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile
SMILESC=CC(=O)N1CC2(CCN(c3cc(OCCCN(C)C)c(F)c(-c4c(C)ccc5cnn(C)c45)c3C#N)CC2)C1
InChIInChI=1S/C31H37FN6O2/c1-6-26(39)38-19-31(20-38)10-13-37(14-11-31)24-16-25(40-15-7-12-35(3)4)29(32)28(23(24)17-33)27-21(2)8-9-22-18-34-36(5)30(22)27/h6,8-9,16,18H,1,7,10-15,19-20H2,2-5H3
InChIKeyNVLASFGLIZILOR-UHFFFAOYSA-N
MW544.68 g/mol
LogP4.50
Rot. Bonds8

About 4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile

4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile (PubChem CID 148701438) has the molecular formula C31H37FN6O2 and a molecular weight of 544.68 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile.

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile
PubChem CID148701438
Molecular FormulaC31H37FN6O2
Molecular Weight544.68 g/mol
Exact Mass544.30
IUPAC Name4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile
SMILESC=CC(=O)N1CC2(CCN(c3cc(OCCCN(C)C)c(F)c(-c4c(C)ccc5cnn(C)c45)c3C#N)CC2)C1
InChIInChI=1S/C31H37FN6O2/c1-6-26(39)38-19-31(20-38)10-13-37(14-11-31)24-16-25(40-15-7-12-35(3)4)29(32)28(23(24)17-33)27-21(2)8-9-22-18-34-36(5)30(22)27/h6,8-9,16,18H,1,7,10-15,19-20H2,2-5H3
InChIKeyNVLASFGLIZILOR-UHFFFAOYSA-N
XLogP4.50
TPSA77.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile?
The IUPAC name of 4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile (CID 148701438) is 4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile.
What is the SMILES notation for 4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile is C=CC(=O)N1CC2(CCN(c3cc(OCCCN(C)C)c(F)c(-c4c(C)ccc5cnn(C)c45)c3C#N)CC2)C1.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile?
The InChIKey is NVLASFGLIZILOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O2/c1-6-26(39)38-19-31(20-38)10-13-37(14-11-31)24-16-25(40-15-7-12-35(3)4)29(32)28(23(24)17-33)27-21(2)8-9-22-18-34-36(5)30(22)27/h6,8-9,16,18H,1,7,10-15,19-20H2,2-5H3.
What are the key properties of 4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile?
4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile has a molecular weight of 544.68 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile is sourced from PubChem (CID 148701438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).