3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide

C32H33Cl2N7O3 — CID 46238686

IUPAC3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide
SMILESCCn1nc(-c2cccc(-c3cccc(C(=O)NCCN4CCCCC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C32H33Cl2N7O3/c1-2-41-31(43)28(37-32(44)38-29-25(33)19-35-20-26(29)34)18-27(39-41)23-10-6-8-21(16-23)22-9-7-11-24(17-22)30(42)36-12-15-40-13-4-3-5-14-40/h6-11,16-20H,2-5,12-15H2,1H3,(H,36,42)(H2,35,37,38,44)
InChIKeyKBRDGVGWTJCDPK-UHFFFAOYSA-N
MW634.57 g/mol
LogP6.16
Rot. Bonds9

About 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide

3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 46238686) has the molecular formula C32H33Cl2N7O3 and a molecular weight of 634.57 g/mol. Its IUPAC name is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide
PubChem CID46238686
Molecular FormulaC32H33Cl2N7O3
Molecular Weight634.57 g/mol
Exact Mass633.20
IUPAC Name3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide
SMILESCCn1nc(-c2cccc(-c3cccc(C(=O)NCCN4CCCCC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C32H33Cl2N7O3/c1-2-41-31(43)28(37-32(44)38-29-25(33)19-35-20-26(29)34)18-27(39-41)23-10-6-8-21(16-23)22-9-7-11-24(17-22)30(42)36-12-15-40-13-4-3-5-14-40/h6-11,16-20H,2-5,12-15H2,1H3,(H,36,42)(H2,35,37,38,44)
InChIKeyKBRDGVGWTJCDPK-UHFFFAOYSA-N
XLogP6.16
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.57
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide?
The IUPAC name of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide (CID 46238686) is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide is CCn1nc(-c2cccc(-c3cccc(C(=O)NCCN4CCCCC4)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.
What is the InChIKey of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide?
The InChIKey is KBRDGVGWTJCDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N7O3/c1-2-41-31(43)28(37-32(44)38-29-25(33)19-35-20-26(29)34)18-27(39-41)23-10-6-8-21(16-23)22-9-7-11-24(17-22)30(42)36-12-15-40-13-4-3-5-14-40/h6-11,16-20H,2-5,12-15H2,1H3,(H,36,42)(H2,35,37,38,44).
What are the key properties of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide?
3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 634.57 g/mol, XLogP of 6.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 46238686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).