4-[5-(2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile

C30H29F2N3O2 — CID 135339442

IUPAC4-[5-(2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3CC4(CCNCC4)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C30H29F2N3O2/c1-37-13-8-20-2-6-25(28(32)14-20)24-7-5-22(15-26(24)21-3-4-23(17-33)27(31)16-21)29(36)35-18-30(19-35)9-11-34-12-10-30/h2-7,14-16,34H,8-13,18-19H2,1H3
InChIKeyGPBZEIXAPGQFAZ-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.18
Rot. Bonds6

About 4-[5-(2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile

4-[5-(2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339442) has the molecular formula C30H29F2N3O2 and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-[5-(2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
PubChem CID135339442
Molecular FormulaC30H29F2N3O2
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name4-[5-(2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3CC4(CCNCC4)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C30H29F2N3O2/c1-37-13-8-20-2-6-25(28(32)14-20)24-7-5-22(15-26(24)21-3-4-23(17-33)27(31)16-21)29(36)35-18-30(19-35)9-11-34-12-10-30/h2-7,14-16,34H,8-13,18-19H2,1H3
InChIKeyGPBZEIXAPGQFAZ-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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Related Compounds

US10723742, Example 143
CID 135339349
US10723742, Example 28
CID 135339419
US10723742, Example 22
CID 135339512
US11510915, Example 155
CID 166594674
Synthesis of 5-cyclopropyl-2-fluoro-4-((4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl)methyl)-N-(methylsulfonyl)benzamide, trifluoroacetic acid salt
CID 118120801
US10723742, Example 82
CID 135339357
US10723742, Example 83
CID 135339362
US10723742, Example 165
CID 135339372
US10723742, Example 127
CID 135339393
US10723742, Example 85
CID 135339404
US10723742, Example 38
CID 135339414
US10723742, Example 27
CID 135339475

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (CID 135339442) is 4-[5-(2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is COCCc1ccc(-c2ccc(C(=O)N3CC4(CCNCC4)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 4-[5-(2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is GPBZEIXAPGQFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O2/c1-37-13-8-20-2-6-25(28(32)14-20)24-7-5-22(15-26(24)21-3-4-23(17-33)27(31)16-21)29(36)35-18-30(19-35)9-11-34-12-10-30/h2-7,14-16,34H,8-13,18-19H2,1H3.
What are the key properties of 4-[5-(2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
4-[5-(2,7-diazaspiro[3.5]nonane-2-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-(2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).