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

C24H26Cl2N6O2 — CID 59548739

IUPAC3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
SMILESCc1cc(C)n(CC(=O)N2CCCN(c3ncc(Cl)cc3NC(=O)c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C24H26Cl2N6O2/c1-16-11-17(2)32(29-16)15-22(33)30-7-4-8-31(10-9-30)23-21(13-20(26)14-27-23)28-24(34)18-5-3-6-19(25)12-18/h3,5-6,11-14H,4,7-10,15H2,1-2H3,(H,28,34)
InChIKeyPHSPIFNAAZECFM-UHFFFAOYSA-N
MW501.42 g/mol
LogP4.19
Rot. Bonds5

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

3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (PubChem CID 59548739) has the molecular formula C24H26Cl2N6O2 and a molecular weight of 501.42 g/mol. Its IUPAC name is 3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
PubChem CID59548739
Molecular FormulaC24H26Cl2N6O2
Molecular Weight501.42 g/mol
Exact Mass500.15
IUPAC Name3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
SMILESCc1cc(C)n(CC(=O)N2CCCN(c3ncc(Cl)cc3NC(=O)c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C24H26Cl2N6O2/c1-16-11-17(2)32(29-16)15-22(33)30-7-4-8-31(10-9-30)23-21(13-20(26)14-27-23)28-24(34)18-5-3-6-19(25)12-18/h3,5-6,11-14H,4,7-10,15H2,1-2H3,(H,28,34)
InChIKeyPHSPIFNAAZECFM-UHFFFAOYSA-N
XLogP4.19
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (CID 59548739) is 3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is Cc1cc(C)n(CC(=O)N2CCCN(c3ncc(Cl)cc3NC(=O)c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The InChIKey is PHSPIFNAAZECFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N6O2/c1-16-11-17(2)32(29-16)15-22(33)30-7-4-8-31(10-9-30)23-21(13-20(26)14-27-23)28-24(34)18-5-3-6-19(25)12-18/h3,5-6,11-14H,4,7-10,15H2,1-2H3,(H,28,34).
What are the key properties of 3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide has a molecular weight of 501.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 59548739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).