[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate

C19H18F5N5O3 — CID 122684658

IUPAC[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate
SMILESO=C(N[C@@H](c1ccccn1)C(F)(F)F)Oc1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C19H18F5N5O3/c20-18(21)9-29(10-18)15-16(31-8-11-4-5-11)27-13(7-26-15)32-17(30)28-14(19(22,23)24)12-3-1-2-6-25-12/h1-3,6-7,11,14H,4-5,8-10H2,(H,28,30)/t14-/m0/s1
InChIKeyAZGPYRFIUINFMZ-AWEZNQCLSA-N
MW459.38 g/mol
LogP3.51
Rot. Bonds7

About [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate

[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate (PubChem CID 122684658) has the molecular formula C19H18F5N5O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate.

Molecular Properties

Compound Name[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate
PubChem CID122684658
Molecular FormulaC19H18F5N5O3
Molecular Weight459.38 g/mol
Exact Mass459.13
IUPAC Name[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate
SMILESO=C(N[C@@H](c1ccccn1)C(F)(F)F)Oc1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C19H18F5N5O3/c20-18(21)9-29(10-18)15-16(31-8-11-4-5-11)27-13(7-26-15)32-17(30)28-14(19(22,23)24)12-3-1-2-6-25-12/h1-3,6-7,11,14H,4-5,8-10H2,(H,28,30)/t14-/m0/s1
InChIKeyAZGPYRFIUINFMZ-AWEZNQCLSA-N
XLogP3.51
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate?
The IUPAC name of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate (CID 122684658) is [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate.
What is the SMILES notation for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate?
The canonical SMILES for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate is O=C(N[C@@H](c1ccccn1)C(F)(F)F)Oc1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1.
What is the InChIKey of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate?
The InChIKey is AZGPYRFIUINFMZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18F5N5O3/c20-18(21)9-29(10-18)15-16(31-8-11-4-5-11)27-13(7-26-15)32-17(30)28-14(19(22,23)24)12-3-1-2-6-25-12/h1-3,6-7,11,14H,4-5,8-10H2,(H,28,30)/t14-/m0/s1.
What are the key properties of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate?
[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate has a molecular weight of 459.38 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate is sourced from PubChem (CID 122684658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).