6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile

C25H28N6O2 — CID 86728556

IUPAC6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)CCO)[C@H](C4CC4)C3)nc2C2CC2)cnn1
InChIInChI=1S/C25H28N6O2/c1-2-20-11-19(14-27-29-20)21-12-18(13-26)25(28-24(21)17-5-6-17)30-8-9-31(23(33)7-10-32)22(15-30)16-3-4-16/h2,11-12,14,16-17,22,32H,1,3-10,15H2/t22-/m0/s1
InChIKeyTYIXKAAJDYYRLR-QFIPXVFZSA-N
MW444.54 g/mol
LogP2.74
Rot. Bonds7

About 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile

6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile (PubChem CID 86728556) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile
PubChem CID86728556
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)CCO)[C@H](C4CC4)C3)nc2C2CC2)cnn1
InChIInChI=1S/C25H28N6O2/c1-2-20-11-19(14-27-29-20)21-12-18(13-26)25(28-24(21)17-5-6-17)30-8-9-31(23(33)7-10-32)22(15-30)16-3-4-16/h2,11-12,14,16-17,22,32H,1,3-10,15H2/t22-/m0/s1
InChIKeyTYIXKAAJDYYRLR-QFIPXVFZSA-N
XLogP2.74
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-cyclopropyl-2-[3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile
CID 89288401
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
CID 90305585
1-[(2R)-4-[3-amino-6-cyclopropyl-5-(6-ethenylpyridazin-4-yl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-2-methoxyethanone
CID 89304917
disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate
CID 140648306
6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
CID 123663473
6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile
CID 90301774
5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301745
5-(2-amino-6-ethenylpyrimidin-4-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 89288284
6-cyclopropyl-5-(2-ethenyl-1,8-naphthyridin-4-yl)-2-[(3R)-4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288217
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123446459
N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide
CID 89288280
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89300113

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile (CID 86728556) is 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile is C=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)CCO)[C@H](C4CC4)C3)nc2C2CC2)cnn1.
What is the InChIKey of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile?
The InChIKey is TYIXKAAJDYYRLR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-2-20-11-19(14-27-29-20)21-12-18(13-26)25(28-24(21)17-5-6-17)30-8-9-31(23(33)7-10-32)22(15-30)16-3-4-16/h2,11-12,14,16-17,22,32H,1,3-10,15H2/t22-/m0/s1.
What are the key properties of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile?
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile has a molecular weight of 444.54 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 86728556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).