2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine

C18H20F5N5O — CID 171927085

IUPAC2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine
SMILESFC1(F)CN(c2nccnc2OCC2CC2)C1.N[C@@H](c1ccccn1)C(F)(F)F
InChIInChI=1S/C11H13F2N3O.C7H7F3N2/c12-11(13)6-16(7-11)9-10(15-4-3-14-9)17-5-8-1-2-8;8-7(9,10)6(11)5-3-1-2-4-12-5/h3-4,8H,1-2,5-7H2;1-4,6H,11H2/t;6-/m.0/s1
InChIKeyKBNUXFLJMIOFDS-ZCMDIHMWSA-N
MW417.38 g/mol
LogP3.36
Rot. Bonds5

About 2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine

2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine (PubChem CID 171927085) has the molecular formula C18H20F5N5O and a molecular weight of 417.38 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine
PubChem CID171927085
Molecular FormulaC18H20F5N5O
Molecular Weight417.38 g/mol
Exact Mass417.16
IUPAC Name2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine
SMILESFC1(F)CN(c2nccnc2OCC2CC2)C1.N[C@@H](c1ccccn1)C(F)(F)F
InChIInChI=1S/C11H13F2N3O.C7H7F3N2/c12-11(13)6-16(7-11)9-10(15-4-3-14-9)17-5-8-1-2-8;8-7(9,10)6(11)5-3-1-2-4-12-5/h3-4,8H,1-2,5-7H2;1-4,6H,11H2/t;6-/m.0/s1
InChIKeyKBNUXFLJMIOFDS-ZCMDIHMWSA-N
XLogP3.36
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-Ethoxy-pyrazin-2-yl)-(6-methyl-pyridin-2-yl)-amine
CID 11458873
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-methyl-N-[[(3R)-1-(6-propan-2-yloxypyrazin-2-yl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 97839662
2-[4-[4-[3-(Trifluoromethyl)pyridin-2-yl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline
CID 15838017
2-[4-[4-[6-(Trifluoromethyl)pyridin-2-yl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline
CID 23368049
5-[6-(dimethylamino)-4-(trifluoromethyl)pyridin-3-yl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine
CID 58804384
(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)pyridin-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71548368
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrazine-2-carboxamide
CID 78098510
N-[1-(3,5-diethoxypyrazin-2-yl)-4-iminobutan-2-yl]-6-fluoropyridin-2-amine
CID 88272067
(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)pyridin-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 89465980
(8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)pyridin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 90217343

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine?
The IUPAC name of 2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine (CID 171927085) is 2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine.
What is the SMILES notation for 2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine?
The canonical SMILES for 2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine is FC1(F)CN(c2nccnc2OCC2CC2)C1.N[C@@H](c1ccccn1)C(F)(F)F.
What is the InChIKey of 2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine?
The InChIKey is KBNUXFLJMIOFDS-ZCMDIHMWSA-N. The full InChI is InChI=1S/C11H13F2N3O.C7H7F3N2/c12-11(13)6-16(7-11)9-10(15-4-3-14-9)17-5-8-1-2-8;8-7(9,10)6(11)5-3-1-2-4-12-5/h3-4,8H,1-2,5-7H2;1-4,6H,11H2/t;6-/m.0/s1.
What are the key properties of 2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine?
2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine has a molecular weight of 417.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-3-(3,3-difluoroazetidin-1-yl)pyrazine;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine is sourced from PubChem (CID 171927085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).