6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide

C22H27F2N5O2 — CID 71105741

IUPAC6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1cccnn1
InChIInChI=1S/C22H27F2N5O2/c1-14(2)10-18(16-4-3-9-25-28-16)26-20(30)17-7-8-19(29-12-22(23,24)13-29)21(27-17)31-11-15-5-6-15/h3-4,7-9,14-15,18H,5-6,10-13H2,1-2H3,(H,26,30)/t18-/m1/s1
InChIKeyJNWQBXIJVLIUBQ-GOSISDBHSA-N
MW431.49 g/mol
LogP3.63
Rot. Bonds9

About 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide

6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide (PubChem CID 71105741) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide
PubChem CID71105741
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1cccnn1
InChIInChI=1S/C22H27F2N5O2/c1-14(2)10-18(16-4-3-9-25-28-16)26-20(30)17-7-8-19(29-12-22(23,24)13-29)21(27-17)31-11-15-5-6-15/h3-4,7-9,14-15,18H,5-6,10-13H2,1-2H3,(H,26,30)/t18-/m1/s1
InChIKeyJNWQBXIJVLIUBQ-GOSISDBHSA-N
XLogP3.63
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide?
The IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide (CID 71105741) is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide is CC(C)C[C@@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1cccnn1.
What is the InChIKey of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide?
The InChIKey is JNWQBXIJVLIUBQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27F2N5O2/c1-14(2)10-18(16-4-3-9-25-28-16)26-20(30)17-7-8-19(29-12-22(23,24)13-29)21(27-17)31-11-15-5-6-15/h3-4,7-9,14-15,18H,5-6,10-13H2,1-2H3,(H,26,30)/t18-/m1/s1.
What are the key properties of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide?
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-3-methyl-1-pyridazin-3-ylbutyl]pyridine-2-carboxamide is sourced from PubChem (CID 71105741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).