6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile

C26H32N4O4S — CID 71119229

IUPAC6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3cccc(S(C)(=O)=O)c3)c(C)c2C#N)C[C@H]1C
InChIInChI=1S/C26H32N4O4S/c1-17-16-29(11-12-30(17)23(31)10-13-34-3)26-22(15-27)18(2)24(25(28-26)19-8-9-19)20-6-5-7-21(14-20)35(4,32)33/h5-7,14,17,19H,8-13,16H2,1-4H3/t17-/m1/s1
InChIKeyZSQPOTYTRHTADW-QGZVFWFLSA-N
MW496.63 g/mol
LogP3.28
Rot. Bonds7

About 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile

6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile (PubChem CID 71119229) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile
PubChem CID71119229
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c(-c3cccc(S(C)(=O)=O)c3)c(C)c2C#N)C[C@H]1C
InChIInChI=1S/C26H32N4O4S/c1-17-16-29(11-12-30(17)23(31)10-13-34-3)26-22(15-27)18(2)24(25(28-26)19-8-9-19)20-6-5-7-21(14-20)35(4,32)33/h5-7,14,17,19H,8-13,16H2,1-4H3/t17-/m1/s1
InChIKeyZSQPOTYTRHTADW-QGZVFWFLSA-N
XLogP3.28
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
CID 90301761
N-[[4-[5-cyano-2-cyclopropyl-6-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide
CID 71119184
6-cyclopropyl-5-(6-fluoro-3-pyridinyl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 90305570
6-cyclopropyl-5-isoquinolin-5-yl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 90301779
N-[[3-[5-amino-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]methyl]methanesulfonamide
CID 71137140
6-cyclopropyl-5-(4-fluorophenyl)-4-(methoxymethyl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71118923
5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane
CID 157310948
1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 89300122
1-[(2R)-4-[3-amino-6-cyclopropyl-5-(3-fluoro-4-phenylphenyl)-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 71136826
1-[(2R)-4-(3-amino-6-cyclopropyl-4-methyl-5-pyridin-4-yl-2-pyridinyl)-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 71136839
6-cyclopropyl-5-(3-ethylphenyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 135292165
6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119520

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile (CID 71119229) is 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile is COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3cccc(S(C)(=O)=O)c3)c(C)c2C#N)C[C@H]1C.
What is the InChIKey of 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile?
The InChIKey is ZSQPOTYTRHTADW-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-17-16-29(11-12-30(17)23(31)10-13-34-3)26-22(15-27)18(2)24(25(28-26)19-8-9-19)20-6-5-7-21(14-20)35(4,32)33/h5-7,14,17,19H,8-13,16H2,1-4H3/t17-/m1/s1.
What are the key properties of 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile?
6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile has a molecular weight of 496.63 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methyl-5-(3-methylsulfonylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 71119229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).