2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide

C23H24F2N6O3 — CID 90456615

IUPAC2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)cnc2C)cc1N1CCOCC1
InChIInChI=1S/C23H24F2N6O3/c1-14-17(18-12-19(22(33-3)30-29-18)31-6-8-34-9-7-31)11-16(13-27-14)28-21(32)15-4-5-26-20(10-15)23(2,24)25/h4-5,10-13H,6-9H2,1-3H3,(H,28,32)
InChIKeyACSOQLWNKLVZHZ-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.45
Rot. Bonds6

About 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 90456615) has the molecular formula C23H24F2N6O3 and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
PubChem CID90456615
Molecular FormulaC23H24F2N6O3
Molecular Weight470.48 g/mol
Exact Mass470.19
IUPAC Name2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)cnc2C)cc1N1CCOCC1
InChIInChI=1S/C23H24F2N6O3/c1-14-17(18-12-19(22(33-3)30-29-18)31-6-8-34-9-7-31)11-16(13-27-14)28-21(32)15-4-5-26-20(10-15)23(2,24)25/h4-5,10-13H,6-9H2,1-3H3,(H,28,32)
InChIKeyACSOQLWNKLVZHZ-UHFFFAOYSA-N
XLogP3.45
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 90456615) is 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide is COc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)cnc2C)cc1N1CCOCC1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is ACSOQLWNKLVZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O3/c1-14-17(18-12-19(22(33-3)30-29-18)31-6-8-34-9-7-31)11-16(13-27-14)28-21(32)15-4-5-26-20(10-15)23(2,24)25/h4-5,10-13H,6-9H2,1-3H3,(H,28,32).
What are the key properties of 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 470.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 90456615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).