2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

C26H35BN4O3 — CID 71119303

IUPAC2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
SMILESCC1(C)OB(c2cc(C#N)c(N3CCN(C(=O)C4CC4)C(C4CC4)C3)nc2C2CC2)OC1(C)C
InChIInChI=1S/C26H35BN4O3/c1-25(2)26(3,4)34-27(33-25)20-13-19(14-28)23(29-22(20)17-7-8-17)30-11-12-31(24(32)18-9-10-18)21(15-30)16-5-6-16/h13,16-18,21H,5-12,15H2,1-4H3
InChIKeyXMBMPJBQITYDET-UHFFFAOYSA-N
MW462.40 g/mol
LogP2.97
Rot. Bonds5

About 2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile (PubChem CID 71119303) has the molecular formula C26H35BN4O3 and a molecular weight of 462.40 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
PubChem CID71119303
Molecular FormulaC26H35BN4O3
Molecular Weight462.40 g/mol
Exact Mass462.28
IUPAC Name2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
SMILESCC1(C)OB(c2cc(C#N)c(N3CCN(C(=O)C4CC4)C(C4CC4)C3)nc2C2CC2)OC1(C)C
InChIInChI=1S/C26H35BN4O3/c1-25(2)26(3,4)34-27(33-25)20-13-19(14-28)23(29-22(20)17-7-8-17)30-11-12-31(24(32)18-9-10-18)21(15-30)16-5-6-16/h13,16-18,21H,5-12,15H2,1-4H3
InChIKeyXMBMPJBQITYDET-UHFFFAOYSA-N
XLogP2.97
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 90301662
5-(2-aminopyrimidin-4-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 86728547
2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile
CID 78013534
5-(2-amino-6-ethenylpyrimidin-4-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 89288284
5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 89288535
N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide
CID 89288280
(Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride
CID 135292284
[5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate
CID 89288424
2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
CID 71119076
6-cyclopropyl-2-[3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile
CID 123482121
6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)pyridine-3-carbonitrile
CID 90301774
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[(2S)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]-5-isoquinolin-5-ylpyridine-3-carbonitrile
CID 90305584

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile (CID 71119303) is 2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile is CC1(C)OB(c2cc(C#N)c(N3CCN(C(=O)C4CC4)C(C4CC4)C3)nc2C2CC2)OC1(C)C.
What is the InChIKey of 2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
The InChIKey is XMBMPJBQITYDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BN4O3/c1-25(2)26(3,4)34-27(33-25)20-13-19(14-28)23(29-22(20)17-7-8-17)30-11-12-31(24(32)18-9-10-18)21(15-30)16-5-6-16/h13,16-18,21H,5-12,15H2,1-4H3.
What are the key properties of 2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile has a molecular weight of 462.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 71119303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).