6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(3-methyl-1-pyrimidin-2-ylbutyl)pyridine-2-carboxamide

C22H27F2N5O2 — CID 71105718

IUPAC6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(3-methyl-1-pyrimidin-2-ylbutyl)pyridine-2-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ncccn1
InChIInChI=1S/C22H27F2N5O2/c1-14(2)10-17(19-25-8-3-9-26-19)27-20(30)16-6-7-18(29-12-22(23,24)13-29)21(28-16)31-11-15-4-5-15/h3,6-9,14-15,17H,4-5,10-13H2,1-2H3,(H,27,30)
InChIKeyQPPBSEDUBCIIHY-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.63
Rot. Bonds9

About 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(3-methyl-1-pyrimidin-2-ylbutyl)pyridine-2-carboxamide

6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(3-methyl-1-pyrimidin-2-ylbutyl)pyridine-2-carboxamide (PubChem CID 71105718) 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-(3-methyl-1-pyrimidin-2-ylbutyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(3-methyl-1-pyrimidin-2-ylbutyl)pyridine-2-carboxamide
PubChem CID71105718
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(3-methyl-1-pyrimidin-2-ylbutyl)pyridine-2-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ncccn1
InChIInChI=1S/C22H27F2N5O2/c1-14(2)10-17(19-25-8-3-9-26-19)27-20(30)16-6-7-18(29-12-22(23,24)13-29)21(28-16)31-11-15-4-5-15/h3,6-9,14-15,17H,4-5,10-13H2,1-2H3,(H,27,30)
InChIKeyQPPBSEDUBCIIHY-UHFFFAOYSA-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-(3-methyl-1-pyrimidin-2-ylbutyl)pyridine-2-carboxamide?
The IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(3-methyl-1-pyrimidin-2-ylbutyl)pyridine-2-carboxamide (CID 71105718) is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(3-methyl-1-pyrimidin-2-ylbutyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(3-methyl-1-pyrimidin-2-ylbutyl)pyridine-2-carboxamide?
The canonical SMILES for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(3-methyl-1-pyrimidin-2-ylbutyl)pyridine-2-carboxamide is CC(C)CC(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ncccn1.
What is the InChIKey of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(3-methyl-1-pyrimidin-2-ylbutyl)pyridine-2-carboxamide?
The InChIKey is QPPBSEDUBCIIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O2/c1-14(2)10-17(19-25-8-3-9-26-19)27-20(30)16-6-7-18(29-12-22(23,24)13-29)21(28-16)31-11-15-4-5-15/h3,6-9,14-15,17H,4-5,10-13H2,1-2H3,(H,27,30).
What are the key properties of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(3-methyl-1-pyrimidin-2-ylbutyl)pyridine-2-carboxamide?
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(3-methyl-1-pyrimidin-2-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-(3-methyl-1-pyrimidin-2-ylbutyl)pyridine-2-carboxamide is sourced from PubChem (CID 71105718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).