N-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide

C21H30F2N4O3 — CID 90204424

IUPACN-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide
SMILESCN(C)C(=O)CN(C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(C)(C)C
InChIInChI=1S/C21H30F2N4O3/c1-20(2,3)27(10-17(28)25(4)5)19(29)15-8-9-16(26-12-21(22,23)13-26)18(24-15)30-11-14-6-7-14/h8-9,14H,6-7,10-13H2,1-5H3
InChIKeyMWQNORNGPAWNNX-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.65
Rot. Bonds7

About N-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide

N-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide (PubChem CID 90204424) has the molecular formula C21H30F2N4O3 and a molecular weight of 424.49 g/mol. Its IUPAC name is N-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide
PubChem CID90204424
Molecular FormulaC21H30F2N4O3
Molecular Weight424.49 g/mol
Exact Mass424.23
IUPAC NameN-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide
SMILESCN(C)C(=O)CN(C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(C)(C)C
InChIInChI=1S/C21H30F2N4O3/c1-20(2,3)27(10-17(28)25(4)5)19(29)15-8-9-16(26-12-21(22,23)13-26)18(24-15)30-11-14-6-7-14/h8-9,14H,6-7,10-13H2,1-5H3
InChIKeyMWQNORNGPAWNNX-UHFFFAOYSA-N
XLogP2.65
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide?
The IUPAC name of N-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide (CID 90204424) is N-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide?
The canonical SMILES for N-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide is CN(C)C(=O)CN(C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide?
The InChIKey is MWQNORNGPAWNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4O3/c1-20(2,3)27(10-17(28)25(4)5)19(29)15-8-9-16(26-12-21(22,23)13-26)18(24-15)30-11-14-6-7-14/h8-9,14H,6-7,10-13H2,1-5H3.
What are the key properties of N-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide?
N-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide has a molecular weight of 424.49 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide is sourced from PubChem (CID 90204424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).