3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

C18H19N7 — CID 95142462

IUPAC3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CC[C@H](CNc3ccc(C#N)cn3)C2)c(C#N)c1C
InChIInChI=1S/C18H19N7/c1-12-13(2)23-24-18(16(12)8-20)25-6-5-15(11-25)10-22-17-4-3-14(7-19)9-21-17/h3-4,9,15H,5-6,10-11H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyWWKKBOOHVBSWOH-OAHLLOKOSA-N
MW333.40 g/mol
LogP2.17
Rot. Bonds4

About 3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 95142462) has the molecular formula C18H19N7 and a molecular weight of 333.40 g/mol. Its IUPAC name is 3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID95142462
Molecular FormulaC18H19N7
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Name3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CC[C@H](CNc3ccc(C#N)cn3)C2)c(C#N)c1C
InChIInChI=1S/C18H19N7/c1-12-13(2)23-24-18(16(12)8-20)25-6-5-15(11-25)10-22-17-4-3-14(7-19)9-21-17/h3-4,9,15H,5-6,10-11H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyWWKKBOOHVBSWOH-OAHLLOKOSA-N
XLogP2.17
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (CID 95142462) is 3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N2CC[C@H](CNc3ccc(C#N)cn3)C2)c(C#N)c1C.
What is the InChIKey of 3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is WWKKBOOHVBSWOH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19N7/c1-12-13(2)23-24-18(16(12)8-20)25-6-5-15(11-25)10-22-17-4-3-14(7-19)9-21-17/h3-4,9,15H,5-6,10-11H2,1-2H3,(H,21,22)/t15-/m1/s1.
What are the key properties of 3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 333.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 95142462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).