6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide

C19H18F5N5O3-2 — CID 159931518

IUPAC6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide
SMILESO=C([O-])c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1.[NH-][C@@H](c1ccccn1)C(F)(F)F
InChIInChI=1S/C12H13F2N3O3.C7H6F3N2/c13-12(14)5-17(6-12)9-10(20-4-7-1-2-7)16-8(3-15-9)11(18)19;8-7(9,10)6(11)5-3-1-2-4-12-5/h3,7H,1-2,4-6H2,(H,18,19);1-4,6,11H/q;-1/p-1/t;6-/m.0/s1
InChIKeyNZRWFQNNCXAWEM-ZCMDIHMWSA-M
MW459.38 g/mol
LogP2.82
Rot. Bonds6

About 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide

6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide (PubChem CID 159931518) has the molecular formula C19H18F5N5O3-2 and a molecular weight of 459.38 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide
PubChem CID159931518
Molecular FormulaC19H18F5N5O3-2
Molecular Weight459.38 g/mol
Exact Mass459.13
IUPAC Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide
SMILESO=C([O-])c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1.[NH-][C@@H](c1ccccn1)C(F)(F)F
InChIInChI=1S/C12H13F2N3O3.C7H6F3N2/c13-12(14)5-17(6-12)9-10(20-4-7-1-2-7)16-8(3-15-9)11(18)19;8-7(9,10)6(11)5-3-1-2-4-12-5/h3,7H,1-2,4-6H2,(H,18,19);1-4,6,11H/q;-1/p-1/t;6-/m.0/s1
InChIKeyNZRWFQNNCXAWEM-ZCMDIHMWSA-M
XLogP2.82
TPSA115.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyrazine-2-carboxamide
CID 71525946
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyrazine-2-carboxamide
CID 71526033
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrazine-2-carboxamide
CID 78098510
[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate
CID 122684593
[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]carbamate
CID 122684658
2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide
CID 157354839
[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]azanide;6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate
CID 157624442
5-cyclopropyl-6-(cyclopropylmethoxy)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide
CID 159905049
2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine
CID 171927085
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine
CID 171929221
N-(3-acetamido-2-pyridinyl)-5-(cyclopropylmethoxy)pyrazine-2-carboxamide
CID 119052857

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide?
The IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide (CID 159931518) is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide.
What is the SMILES notation for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide?
The canonical SMILES for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide is O=C([O-])c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1.[NH-][C@@H](c1ccccn1)C(F)(F)F.
What is the InChIKey of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide?
The InChIKey is NZRWFQNNCXAWEM-ZCMDIHMWSA-M. The full InChI is InChI=1S/C12H13F2N3O3.C7H6F3N2/c13-12(14)5-17(6-12)9-10(20-4-7-1-2-7)16-8(3-15-9)11(18)19;8-7(9,10)6(11)5-3-1-2-4-12-5/h3,7H,1-2,4-6H2,(H,18,19);1-4,6,11H/q;-1/p-1/t;6-/m.0/s1.
What are the key properties of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide?
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide has a molecular weight of 459.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 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)pyrazine-2-carboxylate;[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]azanide is sourced from PubChem (CID 159931518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).