6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide

C28H36ClN5O4 — CID 147226555

IUPAC6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide
SMILESCCOc1ncc(Cl)cc1C(=O)CCC(C)(C)CC(=O)Nc1c(C(C)NC)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C28H36ClN5O4/c1-7-38-26-21(15-19(29)17-31-26)22(35)13-14-28(3,4)16-23(36)32-24-25(18(2)30-5)33(6)34(27(24)37)20-11-9-8-10-12-20/h8-12,15,17-18,30H,7,13-14,16H2,1-6H3,(H,32,36)
InChIKeyCIBZQDZFJOHUDG-UHFFFAOYSA-N
MW542.08 g/mol
LogP4.92
Rot. Bonds12

About 6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide

6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide (PubChem CID 147226555) has the molecular formula C28H36ClN5O4 and a molecular weight of 542.08 g/mol. Its IUPAC name is 6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide.

Molecular Properties

Compound Name6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide
PubChem CID147226555
Molecular FormulaC28H36ClN5O4
Molecular Weight542.08 g/mol
Exact Mass541.25
IUPAC Name6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide
SMILESCCOc1ncc(Cl)cc1C(=O)CCC(C)(C)CC(=O)Nc1c(C(C)NC)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C28H36ClN5O4/c1-7-38-26-21(15-19(29)17-31-26)22(35)13-14-28(3,4)16-23(36)32-24-25(18(2)30-5)33(6)34(27(24)37)20-11-9-8-10-12-20/h8-12,15,17-18,30H,7,13-14,16H2,1-6H3,(H,32,36)
InChIKeyCIBZQDZFJOHUDG-UHFFFAOYSA-N
XLogP4.92
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.08
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide?
The IUPAC name of 6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide (CID 147226555) is 6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide.
What is the SMILES notation for 6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide?
The canonical SMILES for 6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide is CCOc1ncc(Cl)cc1C(=O)CCC(C)(C)CC(=O)Nc1c(C(C)NC)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide?
The InChIKey is CIBZQDZFJOHUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O4/c1-7-38-26-21(15-19(29)17-31-26)22(35)13-14-28(3,4)16-23(36)32-24-25(18(2)30-5)33(6)34(27(24)37)20-11-9-8-10-12-20/h8-12,15,17-18,30H,7,13-14,16H2,1-6H3,(H,32,36).
What are the key properties of 6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide?
6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide has a molecular weight of 542.08 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide is sourced from PubChem (CID 147226555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).