(2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile

C34H32ClFN4O2 — CID 167606820

IUPAC(2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile
SMILESCC1(F)CN(C(=O)CCC(=O)c2ccnc3ccc(-c4ccc5cc(Cl)ccc5c4)cc23)[C@@](C#N)(N2CCCCC2)C1
InChIInChI=1S/C34H32ClFN4O2/c1-33(36)20-34(21-37,39-15-3-2-4-16-39)40(22-33)32(42)12-11-31(41)28-13-14-38-30-10-8-26(19-29(28)30)23-5-6-25-18-27(35)9-7-24(25)17-23/h5-10,13-14,17-19H,2-4,11-12,15-16,20,22H2,1H3/t33?,34-/m0/s1
InChIKeyQJOWYTVPZUNGJE-DNKZHYAASA-N
MW583.11 g/mol
LogP7.34
Rot. Bonds6

About (2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile

(2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile (PubChem CID 167606820) has the molecular formula C34H32ClFN4O2 and a molecular weight of 583.11 g/mol. Its IUPAC name is (2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile
PubChem CID167606820
Molecular FormulaC34H32ClFN4O2
Molecular Weight583.11 g/mol
Exact Mass582.22
IUPAC Name(2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile
SMILESCC1(F)CN(C(=O)CCC(=O)c2ccnc3ccc(-c4ccc5cc(Cl)ccc5c4)cc23)[C@@](C#N)(N2CCCCC2)C1
InChIInChI=1S/C34H32ClFN4O2/c1-33(36)20-34(21-37,39-15-3-2-4-16-39)40(22-33)32(42)12-11-31(41)28-13-14-38-30-10-8-26(19-29(28)30)23-5-6-25-18-27(35)9-7-24(25)17-23/h5-10,13-14,17-19H,2-4,11-12,15-16,20,22H2,1H3/t33?,34-/m0/s1
InChIKeyQJOWYTVPZUNGJE-DNKZHYAASA-N
XLogP7.34
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.11
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile (CID 167606820) is (2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile is CC1(F)CN(C(=O)CCC(=O)c2ccnc3ccc(-c4ccc5cc(Cl)ccc5c4)cc23)[C@@](C#N)(N2CCCCC2)C1.
What is the InChIKey of (2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile?
The InChIKey is QJOWYTVPZUNGJE-DNKZHYAASA-N. The full InChI is InChI=1S/C34H32ClFN4O2/c1-33(36)20-34(21-37,39-15-3-2-4-16-39)40(22-33)32(42)12-11-31(41)28-13-14-38-30-10-8-26(19-29(28)30)23-5-6-25-18-27(35)9-7-24(25)17-23/h5-10,13-14,17-19H,2-4,11-12,15-16,20,22H2,1H3/t33?,34-/m0/s1.
What are the key properties of (2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile?
(2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile has a molecular weight of 583.11 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methyl-2-piperidin-1-ylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 167606820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).