(2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile

C34H24ClF2N3O2 — CID 159279230

IUPAC(2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile
SMILESN#C[C@]1(c2ccccc2)CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4cc(Cl)ccc4c3)cc12
InChIInChI=1S/C34H24ClF2N3O2/c35-27-10-8-23-16-22(6-7-24(23)17-27)25-9-11-30-29(18-25)28(14-15-39-30)31(41)12-13-32(42)40-21-34(36,37)19-33(40,20-38)26-4-2-1-3-5-26/h1-11,14-18H,12-13,19,21H2/t33-/m0/s1
InChIKeyKYRUZUMAXVAQDW-XIFFEERXSA-N
MW580.03 g/mol
LogP7.96
Rot. Bonds6

About (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile

(2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile (PubChem CID 159279230) has the molecular formula C34H24ClF2N3O2 and a molecular weight of 580.03 g/mol. Its IUPAC name is (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile
PubChem CID159279230
Molecular FormulaC34H24ClF2N3O2
Molecular Weight580.03 g/mol
Exact Mass579.15
IUPAC Name(2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile
SMILESN#C[C@]1(c2ccccc2)CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4cc(Cl)ccc4c3)cc12
InChIInChI=1S/C34H24ClF2N3O2/c35-27-10-8-23-16-22(6-7-24(23)17-27)25-9-11-30-29(18-25)28(14-15-39-30)31(41)12-13-32(42)40-21-34(36,37)19-33(40,20-38)26-4-2-1-3-5-26/h1-11,14-18H,12-13,19,21H2/t33-/m0/s1
InChIKeyKYRUZUMAXVAQDW-XIFFEERXSA-N
XLogP7.96
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.03
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile?
The IUPAC name of (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile (CID 159279230) is (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile is N#C[C@]1(c2ccccc2)CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4cc(Cl)ccc4c3)cc12.
What is the InChIKey of (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile?
The InChIKey is KYRUZUMAXVAQDW-XIFFEERXSA-N. The full InChI is InChI=1S/C34H24ClF2N3O2/c35-27-10-8-23-16-22(6-7-24(23)17-27)25-9-11-30-29(18-25)28(14-15-39-30)31(41)12-13-32(42)40-21-34(36,37)19-33(40,20-38)26-4-2-1-3-5-26/h1-11,14-18H,12-13,19,21H2/t33-/m0/s1.
What are the key properties of (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile?
(2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile has a molecular weight of 580.03 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoro-2-phenylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 159279230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).