6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide

C20H28F2N4O3 — CID 71113198

IUPAC6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide
SMILESCCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NC
InChIInChI=1S/C20H28F2N4O3/c1-4-19(5-2,18(28)23-3)25-16(27)14-8-9-15(26-11-20(21,22)12-26)17(24-14)29-10-13-6-7-13/h8-9,13H,4-7,10-12H2,1-3H3,(H,23,28)(H,25,27)
InChIKeyJVMZQMRYIYTXKO-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.36
Rot. Bonds9

About 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide

6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide (PubChem CID 71113198) has the molecular formula C20H28F2N4O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide
PubChem CID71113198
Molecular FormulaC20H28F2N4O3
Molecular Weight410.47 g/mol
Exact Mass410.21
IUPAC Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide
SMILESCCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NC
InChIInChI=1S/C20H28F2N4O3/c1-4-19(5-2,18(28)23-3)25-16(27)14-8-9-15(26-11-20(21,22)12-26)17(24-14)29-10-13-6-7-13/h8-9,13H,4-7,10-12H2,1-3H3,(H,23,28)(H,25,27)
InChIKeyJVMZQMRYIYTXKO-UHFFFAOYSA-N
XLogP2.36
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide (CID 71113198) is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide is CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NC.
What is the InChIKey of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide?
The InChIKey is JVMZQMRYIYTXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N4O3/c1-4-19(5-2,18(28)23-3)25-16(27)14-8-9-15(26-11-20(21,22)12-26)17(24-14)29-10-13-6-7-13/h8-9,13H,4-7,10-12H2,1-3H3,(H,23,28)(H,25,27).
What are the key properties of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide?
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 71113198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).