6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile

C21H22FN5O — CID 142616853

IUPAC6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile
SMILESC[C@H]1CN(c2ccc(C#N)nn2)CCN1C(=O)Cc1ccc(C2CC2)c(F)c1
InChIInChI=1S/C21H22FN5O/c1-14-13-26(20-7-5-17(12-23)24-25-20)8-9-27(14)21(28)11-15-2-6-18(16-3-4-16)19(22)10-15/h2,5-7,10,14,16H,3-4,8-9,11,13H2,1H3/t14-/m0/s1
InChIKeyVYRSQWBGNGDHPW-AWEZNQCLSA-N
MW379.44 g/mol
LogP2.64
Rot. Bonds4

About 6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile

6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile (PubChem CID 142616853) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile
PubChem CID142616853
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile
SMILESC[C@H]1CN(c2ccc(C#N)nn2)CCN1C(=O)Cc1ccc(C2CC2)c(F)c1
InChIInChI=1S/C21H22FN5O/c1-14-13-26(20-7-5-17(12-23)24-25-20)8-9-27(14)21(28)11-15-2-6-18(16-3-4-16)19(22)10-15/h2,5-7,10,14,16H,3-4,8-9,11,13H2,1H3/t14-/m0/s1
InChIKeyVYRSQWBGNGDHPW-AWEZNQCLSA-N
XLogP2.64
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile (CID 142616853) is 6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile is C[C@H]1CN(c2ccc(C#N)nn2)CCN1C(=O)Cc1ccc(C2CC2)c(F)c1.
What is the InChIKey of 6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile?
The InChIKey is VYRSQWBGNGDHPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-14-13-26(20-7-5-17(12-23)24-25-20)8-9-27(14)21(28)11-15-2-6-18(16-3-4-16)19(22)10-15/h2,5-7,10,14,16H,3-4,8-9,11,13H2,1H3/t14-/m0/s1.
What are the key properties of 6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile?
6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 379.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-4-[2-(4-cyclopropyl-3-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 142616853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).