2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile

C24H25FN4O — CID 71119076

IUPAC2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
SMILESC[C@@H]1CN(c2nc(C3CC3)c(-c3ccc(F)cc3)cc2C#N)CCN1C(=O)C1CC1
InChIInChI=1S/C24H25FN4O/c1-15-14-28(10-11-29(15)24(30)18-4-5-18)23-19(13-26)12-21(22(27-23)17-2-3-17)16-6-8-20(25)9-7-16/h6-9,12,15,17-18H,2-5,10-11,14H2,1H3/t15-/m1/s1
InChIKeyVHWTYIUZNMZQAC-OAHLLOKOSA-N
MW404.49 g/mol
LogP4.08
Rot. Bonds4

About 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile

2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile (PubChem CID 71119076) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
PubChem CID71119076
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
SMILESC[C@@H]1CN(c2nc(C3CC3)c(-c3ccc(F)cc3)cc2C#N)CCN1C(=O)C1CC1
InChIInChI=1S/C24H25FN4O/c1-15-14-28(10-11-29(15)24(30)18-4-5-18)23-19(13-26)12-21(22(27-23)17-2-3-17)16-6-8-20(25)9-7-16/h6-9,12,15,17-18H,2-5,10-11,14H2,1H3/t15-/m1/s1
InChIKeyVHWTYIUZNMZQAC-OAHLLOKOSA-N
XLogP4.08
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile (CID 71119076) is 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile is C[C@@H]1CN(c2nc(C3CC3)c(-c3ccc(F)cc3)cc2C#N)CCN1C(=O)C1CC1.
What is the InChIKey of 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile?
The InChIKey is VHWTYIUZNMZQAC-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25FN4O/c1-15-14-28(10-11-29(15)24(30)18-4-5-18)23-19(13-26)12-21(22(27-23)17-2-3-17)16-6-8-20(25)9-7-16/h6-9,12,15,17-18H,2-5,10-11,14H2,1H3/t15-/m1/s1.
What are the key properties of 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile?
2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile has a molecular weight of 404.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 71119076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).