N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide

C18H22F2N4O5S — CID 90213828

IUPACN-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide
SMILESNC(=O)CC1(NC(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)CS(=O)(=O)C1
InChIInChI=1S/C18H22F2N4O5S/c19-18(20)7-24(8-18)13-4-3-12(22-16(13)29-6-11-1-2-11)15(26)23-17(5-14(21)25)9-30(27,28)10-17/h3-4,11H,1-2,5-10H2,(H2,21,25)(H,23,26)
InChIKeyQETWDAHVHZFSHK-UHFFFAOYSA-N
MW444.46 g/mol
LogP0.10
Rot. Bonds8

About N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide

N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide (PubChem CID 90213828) has the molecular formula C18H22F2N4O5S and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide
PubChem CID90213828
Molecular FormulaC18H22F2N4O5S
Molecular Weight444.46 g/mol
Exact Mass444.13
IUPAC NameN-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide
SMILESNC(=O)CC1(NC(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)CS(=O)(=O)C1
InChIInChI=1S/C18H22F2N4O5S/c19-18(20)7-24(8-18)13-4-3-12(22-16(13)29-6-11-1-2-11)15(26)23-17(5-14(21)25)9-30(27,28)10-17/h3-4,11H,1-2,5-10H2,(H2,21,25)(H,23,26)
InChIKeyQETWDAHVHZFSHK-UHFFFAOYSA-N
XLogP0.10
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide?
The IUPAC name of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide (CID 90213828) is N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide is NC(=O)CC1(NC(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)CS(=O)(=O)C1.
What is the InChIKey of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide?
The InChIKey is QETWDAHVHZFSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O5S/c19-18(20)7-24(8-18)13-4-3-12(22-16(13)29-6-11-1-2-11)15(26)23-17(5-14(21)25)9-30(27,28)10-17/h3-4,11H,1-2,5-10H2,(H2,21,25)(H,23,26).
What are the key properties of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide?
N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 90213828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).