2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

C23H24FN3O2 — CID 74222846

IUPAC2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(F)cc2C2CC2)C1
InChIInChI=1S/C23H24FN3O2/c1-14-3-7-19(29-22-15(2)17(12-25)9-10-26-22)13-27(14)23(28)20-8-6-18(24)11-21(20)16-4-5-16/h6,8-11,14,16,19H,3-5,7,13H2,1-2H3/t14-,19-/m1/s1
InChIKeyKIMUJYISSAKXMN-AUUYWEPGSA-N
MW393.46 g/mol
LogP4.35
Rot. Bonds4

About 2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (PubChem CID 74222846) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
PubChem CID74222846
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(F)cc2C2CC2)C1
InChIInChI=1S/C23H24FN3O2/c1-14-3-7-19(29-22-15(2)17(12-25)9-10-26-22)13-27(14)23(28)20-8-6-18(24)11-21(20)16-4-5-16/h6,8-11,14,16,19H,3-5,7,13H2,1-2H3/t14-,19-/m1/s1
InChIKeyKIMUJYISSAKXMN-AUUYWEPGSA-N
XLogP4.35
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (CID 74222846) is 2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(F)cc2C2CC2)C1.
What is the InChIKey of 2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The InChIKey is KIMUJYISSAKXMN-AUUYWEPGSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-14-3-7-19(29-22-15(2)17(12-25)9-10-26-22)13-27(14)23(28)20-8-6-18(24)11-21(20)16-4-5-16/h6,8-11,14,16,19H,3-5,7,13H2,1-2H3/t14-,19-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile has a molecular weight of 393.46 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-(2-cyclopropyl-4-fluorobenzoyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 74222846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).