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

C25H28F2N6O3 — CID 90456930

IUPAC2-(1,1-difluoropropyl)-N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(F)(F)CC)c3)cnc2C)cc1N1CCOCC1
InChIInChI=1S/C25H28F2N6O3/c1-4-25(26,27)22-12-17(6-7-28-22)23(34)30-18-13-19(16(3)29-15-18)20-14-21(24(32-31-20)36-5-2)33-8-10-35-11-9-33/h6-7,12-15H,4-5,8-11H2,1-3H3,(H,30,34)
InChIKeyOWECOZXQTYSRFK-UHFFFAOYSA-N
MW498.53 g/mol
LogP4.23
Rot. Bonds8

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

2-(1,1-difluoropropyl)-N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 90456930) has the molecular formula C25H28F2N6O3 and a molecular weight of 498.53 g/mol. Its IUPAC name is 2-(1,1-difluoropropyl)-N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoropropyl)-N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
PubChem CID90456930
Molecular FormulaC25H28F2N6O3
Molecular Weight498.53 g/mol
Exact Mass498.22
IUPAC Name2-(1,1-difluoropropyl)-N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(F)(F)CC)c3)cnc2C)cc1N1CCOCC1
InChIInChI=1S/C25H28F2N6O3/c1-4-25(26,27)22-12-17(6-7-28-22)23(34)30-18-13-19(16(3)29-15-18)20-14-21(24(32-31-20)36-5-2)33-8-10-35-11-9-33/h6-7,12-15H,4-5,8-11H2,1-3H3,(H,30,34)
InChIKeyOWECOZXQTYSRFK-UHFFFAOYSA-N
XLogP4.23
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoropropyl)-N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoropropyl)-N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 90456930) is 2-(1,1-difluoropropyl)-N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoropropyl)-N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoropropyl)-N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide is CCOc1nnc(-c2cc(NC(=O)c3ccnc(C(F)(F)CC)c3)cnc2C)cc1N1CCOCC1.
What is the InChIKey of 2-(1,1-difluoropropyl)-N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is OWECOZXQTYSRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O3/c1-4-25(26,27)22-12-17(6-7-28-22)23(34)30-18-13-19(16(3)29-15-18)20-14-21(24(32-31-20)36-5-2)33-8-10-35-11-9-33/h6-7,12-15H,4-5,8-11H2,1-3H3,(H,30,34).
What are the key properties of 2-(1,1-difluoropropyl)-N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
2-(1,1-difluoropropyl)-N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 498.53 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoropropyl)-N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 90456930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).