N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide

C24H27ClN6O4S — CID 59548757

IUPACN-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ncc(Cl)cc3NC(=O)c3ccc(S(C)(=O)=O)cc3)CC2)n1
InChIInChI=1S/C24H27ClN6O4S/c1-16-12-17(2)31(28-16)15-22(32)29-8-10-30(11-9-29)23-21(13-19(25)14-26-23)27-24(33)18-4-6-20(7-5-18)36(3,34)35/h4-7,12-14H,8-11,15H2,1-3H3,(H,27,33)
InChIKeyCYAYERFGDZEPMI-UHFFFAOYSA-N
MW531.04 g/mol
LogP2.55
Rot. Bonds6

About N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide

N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide (PubChem CID 59548757) has the molecular formula C24H27ClN6O4S and a molecular weight of 531.04 g/mol. Its IUPAC name is N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide
PubChem CID59548757
Molecular FormulaC24H27ClN6O4S
Molecular Weight531.04 g/mol
Exact Mass530.15
IUPAC NameN-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ncc(Cl)cc3NC(=O)c3ccc(S(C)(=O)=O)cc3)CC2)n1
InChIInChI=1S/C24H27ClN6O4S/c1-16-12-17(2)31(28-16)15-22(32)29-8-10-30(11-9-29)23-21(13-19(25)14-26-23)27-24(33)18-4-6-20(7-5-18)36(3,34)35/h4-7,12-14H,8-11,15H2,1-3H3,(H,27,33)
InChIKeyCYAYERFGDZEPMI-UHFFFAOYSA-N
XLogP2.55
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.04
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide (CID 59548757) is N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide is Cc1cc(C)n(CC(=O)N2CCN(c3ncc(Cl)cc3NC(=O)c3ccc(S(C)(=O)=O)cc3)CC2)n1.
What is the InChIKey of N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide?
The InChIKey is CYAYERFGDZEPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O4S/c1-16-12-17(2)31(28-16)15-22(32)29-8-10-30(11-9-29)23-21(13-19(25)14-26-23)27-24(33)18-4-6-20(7-5-18)36(3,34)35/h4-7,12-14H,8-11,15H2,1-3H3,(H,27,33).
What are the key properties of N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide?
N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide has a molecular weight of 531.04 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 59548757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).