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

C26H29F2N5O3 — CID 90460969

IUPAC2-(1,1-difluoropropyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(F)(F)CC)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C26H29F2N5O3/c1-4-26(27,28)23-14-18(8-9-29-23)24(34)30-19-7-6-17(3)20(15-19)21-16-22(25(32-31-21)36-5-2)33-10-12-35-13-11-33/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,30,34)
InChIKeyFOEASOJXMTXWMA-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.84
Rot. Bonds8

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

2-(1,1-difluoropropyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90460969) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-(1,1-difluoropropyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoropropyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90460969
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name2-(1,1-difluoropropyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(F)(F)CC)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C26H29F2N5O3/c1-4-26(27,28)23-14-18(8-9-29-23)24(34)30-19-7-6-17(3)20(15-19)21-16-22(25(32-31-21)36-5-2)33-10-12-35-13-11-33/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,30,34)
InChIKeyFOEASOJXMTXWMA-UHFFFAOYSA-N
XLogP4.84
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoropropyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoropropyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]pyridine-4-carboxamide (CID 90460969) is 2-(1,1-difluoropropyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoropropyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoropropyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]pyridine-4-carboxamide is CCOc1nnc(-c2cc(NC(=O)c3ccnc(C(F)(F)CC)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of 2-(1,1-difluoropropyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is FOEASOJXMTXWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-4-26(27,28)23-14-18(8-9-29-23)24(34)30-19-7-6-17(3)20(15-19)21-16-22(25(32-31-21)36-5-2)33-10-12-35-13-11-33/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,30,34).
What are the key properties of 2-(1,1-difluoropropyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoropropyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoropropyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90460969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).