[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate

C21H28F2N4O4 — CID 121347087

IUPAC[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
SMILESCN(C)C(=O)[C@H](CC1CC1)NC(=O)Oc1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C21H28F2N4O4/c1-26(2)19(28)15(9-13-3-4-13)24-20(29)31-17-8-7-16(27-11-21(22,23)12-27)18(25-17)30-10-14-5-6-14/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,24,29)/t15-/m0/s1
InChIKeyMYFQDGPKSDVGJZ-HNNXBMFYSA-N
MW438.48 g/mol
LogP2.67
Rot. Bonds9

About [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate

[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 121347087) has the molecular formula C21H28F2N4O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
PubChem CID121347087
Molecular FormulaC21H28F2N4O4
Molecular Weight438.48 g/mol
Exact Mass438.21
IUPAC Name[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
SMILESCN(C)C(=O)[C@H](CC1CC1)NC(=O)Oc1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C21H28F2N4O4/c1-26(2)19(28)15(9-13-3-4-13)24-20(29)31-17-8-7-16(27-11-21(22,23)12-27)18(25-17)30-10-14-5-6-14/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,24,29)/t15-/m0/s1
InChIKeyMYFQDGPKSDVGJZ-HNNXBMFYSA-N
XLogP2.67
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.67
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)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate (CID 121347087) is [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate is CN(C)C(=O)[C@H](CC1CC1)NC(=O)Oc1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1.
What is the InChIKey of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is MYFQDGPKSDVGJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28F2N4O4/c1-26(2)19(28)15(9-13-3-4-13)24-20(29)31-17-8-7-16(27-11-21(22,23)12-27)18(25-17)30-10-14-5-6-14/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,24,29)/t15-/m0/s1.
What are the key properties of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate?
[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 438.48 g/mol, XLogP of 2.67, 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)-2-pyridinyl] N-[(2S)-3-cyclopropyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 121347087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).