2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile

C29H26F2N2 — CID 139873527

IUPAC2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile
SMILESCCCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C29H26F2N2/c1-2-3-4-5-21-8-15-28(33-19-21)24-13-14-26-23(17-24)12-11-22(29(26)31)9-6-20-7-10-25(18-32)27(30)16-20/h7-8,10-17,19H,2-6,9H2,1H3
InChIKeyPFUYHFNXHDVVDZ-UHFFFAOYSA-N
MW440.54 g/mol
LogP7.57
Rot. Bonds8

About 2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile

2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139873527) has the molecular formula C29H26F2N2 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile
PubChem CID139873527
Molecular FormulaC29H26F2N2
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile
SMILESCCCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C29H26F2N2/c1-2-3-4-5-21-8-15-28(33-19-21)24-13-14-26-23(17-24)12-11-22(29(26)31)9-6-20-7-10-25(18-32)27(30)16-20/h7-8,10-17,19H,2-6,9H2,1H3
InChIKeyPFUYHFNXHDVVDZ-UHFFFAOYSA-N
XLogP7.57
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874304
2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine
CID 139873040
2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine
CID 139874836
2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871731
4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
CID 22008072
2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentylpyrimidine
CID 139870946
2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propylpyridine
CID 139872572
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874017
2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871188
4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139872483
2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyridine
CID 139872748

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile (CID 139873527) is 2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile is CCCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile?
The InChIKey is PFUYHFNXHDVVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2/c1-2-3-4-5-21-8-15-28(33-19-21)24-13-14-26-23(17-24)12-11-22(29(26)31)9-6-20-7-10-25(18-32)27(30)16-20/h7-8,10-17,19H,2-6,9H2,1H3.
What are the key properties of 2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile?
2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 440.54 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139873527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).