2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide

C22H22F2N6O3 — CID 90460894

IUPAC2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)n1
InChIInChI=1S/C22H22F2N6O3/c1-13-16(17-11-19(22(32)29(2)28-17)30-5-7-33-8-6-30)10-15(12-26-13)27-21(31)14-3-4-25-18(9-14)20(23)24/h3-4,9-12,20H,5-8H2,1-2H3,(H,27,31)
InChIKeyZRHWTBFCTQULSX-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.57
Rot. Bonds5

About 2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide

2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 90460894) has the molecular formula C22H22F2N6O3 and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide
PubChem CID90460894
Molecular FormulaC22H22F2N6O3
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC Name2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)n1
InChIInChI=1S/C22H22F2N6O3/c1-13-16(17-11-19(22(32)29(2)28-17)30-5-7-33-8-6-30)10-15(12-26-13)27-21(31)14-3-4-25-18(9-14)20(23)24/h3-4,9-12,20H,5-8H2,1-2H3,(H,27,31)
InChIKeyZRHWTBFCTQULSX-UHFFFAOYSA-N
XLogP2.57
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide (CID 90460894) is 2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)n1.
What is the InChIKey of 2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is ZRHWTBFCTQULSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O3/c1-13-16(17-11-19(22(32)29(2)28-17)30-5-7-33-8-6-30)10-15(12-26-13)27-21(31)14-3-4-25-18(9-14)20(23)24/h3-4,9-12,20H,5-8H2,1-2H3,(H,27,31).
What are the key properties of 2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide?
2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 456.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 90460894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).