N-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C22H22ClN5O3 — CID 129135110

IUPACN-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(Cl)nn3)c2=O)nc1
InChIInChI=1S/C22H22ClN5O3/c1-14-2-3-18(24-10-14)16-12-28(11-15-6-8-31-9-7-15)13-17(21(16)29)22(30)25-20-5-4-19(23)26-27-20/h2-5,10,12-13,15H,6-9,11H2,1H3,(H,25,27,30)
InChIKeyKDCZWQHEXQZAHZ-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.34
Rot. Bonds5

About N-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 129135110) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is N-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
PubChem CID129135110
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC NameN-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(Cl)nn3)c2=O)nc1
InChIInChI=1S/C22H22ClN5O3/c1-14-2-3-18(24-10-14)16-12-28(11-15-6-8-31-9-7-15)13-17(21(16)29)22(30)25-20-5-4-19(23)26-27-20/h2-5,10,12-13,15H,6-9,11H2,1H3,(H,25,27,30)
InChIKeyKDCZWQHEXQZAHZ-UHFFFAOYSA-N
XLogP3.34
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 129135110) is N-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is Cc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(Cl)nn3)c2=O)nc1.
What is the InChIKey of N-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is KDCZWQHEXQZAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-14-2-3-18(24-10-14)16-12-28(11-15-6-8-31-9-7-15)13-17(21(16)29)22(30)25-20-5-4-19(23)26-27-20/h2-5,10,12-13,15H,6-9,11H2,1H3,(H,25,27,30).
What are the key properties of N-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
N-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 439.90 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 129135110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).