4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile

C30H29F2N3O2 — CID 135339782

IUPAC4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3CCCC4(CNC4)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C30H29F2N3O2/c1-37-12-9-20-3-7-25(28(32)13-20)24-8-6-22(14-26(24)21-4-5-23(16-33)27(31)15-21)29(36)35-11-2-10-30(19-35)17-34-18-30/h3-8,13-15,34H,2,9-12,17-19H2,1H3
InChIKeyFZCIFGYYAJOHNO-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.18
Rot. Bonds6

About 4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile

4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339782) has the molecular formula C30H29F2N3O2 and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
PubChem CID135339782
Molecular FormulaC30H29F2N3O2
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3CCCC4(CNC4)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C30H29F2N3O2/c1-37-12-9-20-3-7-25(28(32)13-20)24-8-6-22(14-26(24)21-4-5-23(16-33)27(31)15-21)29(36)35-11-2-10-30(19-35)17-34-18-30/h3-8,13-15,34H,2,9-12,17-19H2,1H3
InChIKeyFZCIFGYYAJOHNO-UHFFFAOYSA-N
XLogP5.18
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (CID 135339782) is 4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is COCCc1ccc(-c2ccc(C(=O)N3CCCC4(CNC4)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is FZCIFGYYAJOHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O2/c1-37-12-9-20-3-7-25(28(32)13-20)24-8-6-22(14-26(24)21-4-5-23(16-33)27(31)15-21)29(36)35-11-2-10-30(19-35)17-34-18-30/h3-8,13-15,34H,2,9-12,17-19H2,1H3.
What are the key properties of 4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 501.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-diazaspiro[3.5]nonane-6-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).