4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile

C21H16F2N2OS — CID 130328145

IUPAC4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile
SMILESCC(=O)C(F)(F)CCSc1ccncc1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C21H16F2N2OS/c1-14(26)21(22,23)9-11-27-20-8-10-25-13-19(20)18-7-6-15(12-24)16-4-2-3-5-17(16)18/h2-8,10,13H,9,11H2,1H3
InChIKeyFSSKTFCMPPVWPN-UHFFFAOYSA-N
MW382.44 g/mol
LogP5.48
Rot. Bonds6

About 4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile

4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile (PubChem CID 130328145) has the molecular formula C21H16F2N2OS and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile
PubChem CID130328145
Molecular FormulaC21H16F2N2OS
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile
SMILESCC(=O)C(F)(F)CCSc1ccncc1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C21H16F2N2OS/c1-14(26)21(22,23)9-11-27-20-8-10-25-13-19(20)18-7-6-15(12-24)16-4-2-3-5-17(16)18/h2-8,10,13H,9,11H2,1H3
InChIKeyFSSKTFCMPPVWPN-UHFFFAOYSA-N
XLogP5.48
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid
CID 118902130
[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl cyclobutanecarboxylate
CID 152709778
4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile
CID 158879437
2-[[3-(4-cyanonaphthalen-1-yl)oxy-4-pyridinyl]sulfanyl]-2-methylpropanoate
CID 172675950
2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid
CID 131036257
4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]-3-methoxybenzoate
CID 172638162
3-naphthalen-1-ylpyridine-4-carbonitrile
CID 45123369
1-[4-(4-tert-butylsulfanyl-3-pyridinyl)phenyl]cyclopropan-1-ol;3-[4-(4-tert-butylsulfanyl-3-pyridinyl)phenyl]oxetan-3-ol;1-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]cyclopropan-1-ol;4-[4-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]benzonitrile;4-(4-propyl-3-pyridinyl)naphthalene-1-carbonitrile
CID 159602428
methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate
CID 122582211
2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 162662413
5-[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]-1,2-dimethylimidazole-4-sulfonamide
CID 175353161
2-[[4-(4-cyanonaphthalen-1-yl)-6-methyl-5H-isoquinolin-6-yl]sulfanyl]propanoic acid
CID 145158158

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile (CID 130328145) is 4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile is CC(=O)C(F)(F)CCSc1ccncc1-c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile?
The InChIKey is FSSKTFCMPPVWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2OS/c1-14(26)21(22,23)9-11-27-20-8-10-25-13-19(20)18-7-6-15(12-24)16-4-2-3-5-17(16)18/h2-8,10,13H,9,11H2,1H3.
What are the key properties of 4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile?
4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile has a molecular weight of 382.44 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 130328145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).