2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide

C35H39Cl2N7O3 — CID 67588581

IUPAC2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide
SMILESCCn1nc(-c2cccc(-c3ccc(CC(=O)NCCC4(N(C)C)CCCC4)cc3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C35H39Cl2N7O3/c1-4-44-33(46)30(40-34(47)41-32-27(36)21-38-22-28(32)37)20-29(42-44)26-9-7-8-25(19-26)24-12-10-23(11-13-24)18-31(45)39-17-16-35(43(2)3)14-5-6-15-35/h7-13,19-22H,4-6,14-18H2,1-3H3,(H,39,45)(H2,38,40,41,47)
InChIKeyXDTWLTUZGATQSM-UHFFFAOYSA-N
MW676.65 g/mol
LogP6.87
Rot. Bonds11

About 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide

2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide (PubChem CID 67588581) has the molecular formula C35H39Cl2N7O3 and a molecular weight of 676.65 g/mol. Its IUPAC name is 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide
PubChem CID67588581
Molecular FormulaC35H39Cl2N7O3
Molecular Weight676.65 g/mol
Exact Mass675.25
IUPAC Name2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide
SMILESCCn1nc(-c2cccc(-c3ccc(CC(=O)NCCC4(N(C)C)CCCC4)cc3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C35H39Cl2N7O3/c1-4-44-33(46)30(40-34(47)41-32-27(36)21-38-22-28(32)37)20-29(42-44)26-9-7-8-25(19-26)24-12-10-23(11-13-24)18-31(45)39-17-16-35(43(2)3)14-5-6-15-35/h7-13,19-22H,4-6,14-18H2,1-3H3,(H,39,45)(H2,38,40,41,47)
InChIKeyXDTWLTUZGATQSM-UHFFFAOYSA-N
XLogP6.87
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.65
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide?
The IUPAC name of 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide (CID 67588581) is 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide.
What is the SMILES notation for 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide?
The canonical SMILES for 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide is CCn1nc(-c2cccc(-c3ccc(CC(=O)NCCC4(N(C)C)CCCC4)cc3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.
What is the InChIKey of 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide?
The InChIKey is XDTWLTUZGATQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N7O3/c1-4-44-33(46)30(40-34(47)41-32-27(36)21-38-22-28(32)37)20-29(42-44)26-9-7-8-25(19-26)24-12-10-23(11-13-24)18-31(45)39-17-16-35(43(2)3)14-5-6-15-35/h7-13,19-22H,4-6,14-18H2,1-3H3,(H,39,45)(H2,38,40,41,47).
What are the key properties of 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide?
2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide has a molecular weight of 676.65 g/mol, XLogP of 6.87, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[2-[1-(dimethylamino)cyclopentyl]ethyl]acetamide is sourced from PubChem (CID 67588581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).