2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide

C25H30ClN5O2 — CID 129143784

IUPAC2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCCC(C)(C)C(=O)N1CCN(c2ncc(-c3ccc(C(=O)N(C)C)c(Cl)c3)cc2C#N)CC1
InChIInChI=1S/C25H30ClN5O2/c1-6-25(2,3)24(33)31-11-9-30(10-12-31)22-18(15-27)13-19(16-28-22)17-7-8-20(21(26)14-17)23(32)29(4)5/h7-8,13-14,16H,6,9-12H2,1-5H3
InChIKeyDZFKQVGPPNMGFQ-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.06
Rot. Bonds5

About 2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide

2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 129143784) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide
PubChem CID129143784
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC Name2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCCC(C)(C)C(=O)N1CCN(c2ncc(-c3ccc(C(=O)N(C)C)c(Cl)c3)cc2C#N)CC1
InChIInChI=1S/C25H30ClN5O2/c1-6-25(2,3)24(33)31-11-9-30(10-12-31)22-18(15-27)13-19(16-28-22)17-7-8-20(21(26)14-17)23(32)29(4)5/h7-8,13-14,16H,6,9-12H2,1-5H3
InChIKeyDZFKQVGPPNMGFQ-UHFFFAOYSA-N
XLogP4.06
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide (CID 129143784) is 2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide is CCC(C)(C)C(=O)N1CCN(c2ncc(-c3ccc(C(=O)N(C)C)c(Cl)c3)cc2C#N)CC1.
What is the InChIKey of 2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide?
The InChIKey is DZFKQVGPPNMGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c1-6-25(2,3)24(33)31-11-9-30(10-12-31)22-18(15-27)13-19(16-28-22)17-7-8-20(21(26)14-17)23(32)29(4)5/h7-8,13-14,16H,6,9-12H2,1-5H3.
What are the key properties of 2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide?
2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 468.00 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-cyano-6-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129143784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).