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

C25H26F4N6O3 — CID 90456591

IUPACN-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide
SMILESCCC(F)(F)c1cc(C(=O)Nc2cnc(C)c(-c3cc(N4CCOCC4)c(OCC(F)F)nn3)c2)ccn1
InChIInChI=1S/C25H26F4N6O3/c1-3-25(28,29)21-10-16(4-5-30-21)23(36)32-17-11-18(15(2)31-13-17)19-12-20(35-6-8-37-9-7-35)24(34-33-19)38-14-22(26)27/h4-5,10-13,22H,3,6-9,14H2,1-2H3,(H,32,36)
InChIKeyNTQDRNKJUSQTEG-UHFFFAOYSA-N
MW534.51 g/mol
LogP4.48
Rot. Bonds9

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

N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide (PubChem CID 90456591) has the molecular formula C25H26F4N6O3 and a molecular weight of 534.51 g/mol. Its IUPAC name is N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide
PubChem CID90456591
Molecular FormulaC25H26F4N6O3
Molecular Weight534.51 g/mol
Exact Mass534.20
IUPAC NameN-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide
SMILESCCC(F)(F)c1cc(C(=O)Nc2cnc(C)c(-c3cc(N4CCOCC4)c(OCC(F)F)nn3)c2)ccn1
InChIInChI=1S/C25H26F4N6O3/c1-3-25(28,29)21-10-16(4-5-30-21)23(36)32-17-11-18(15(2)31-13-17)19-12-20(35-6-8-37-9-7-35)24(34-33-19)38-14-22(26)27/h4-5,10-13,22H,3,6-9,14H2,1-2H3,(H,32,36)
InChIKeyNTQDRNKJUSQTEG-UHFFFAOYSA-N
XLogP4.48
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide (CID 90456591) is N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide is CCC(F)(F)c1cc(C(=O)Nc2cnc(C)c(-c3cc(N4CCOCC4)c(OCC(F)F)nn3)c2)ccn1.
What is the InChIKey of N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide?
The InChIKey is NTQDRNKJUSQTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O3/c1-3-25(28,29)21-10-16(4-5-30-21)23(36)32-17-11-18(15(2)31-13-17)19-12-20(35-6-8-37-9-7-35)24(34-33-19)38-14-22(26)27/h4-5,10-13,22H,3,6-9,14H2,1-2H3,(H,32,36).
What are the key properties of N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide?
N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide has a molecular weight of 534.51 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide is sourced from PubChem (CID 90456591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).