2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone

C25H29F2N5O2 — CID 137403060

IUPAC2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
SMILESCCc1nnc2n1CCN(C(=O)CNC1CC1c1cc(F)cc(F)c1OCC1=CC=CCC1)C2
InChIInChI=1S/C25H29F2N5O2/c1-2-22-29-30-23-14-31(8-9-32(22)23)24(33)13-28-21-12-18(21)19-10-17(26)11-20(27)25(19)34-15-16-6-4-3-5-7-16/h3-4,6,10-11,18,21,28H,2,5,7-9,12-15H2,1H3
InChIKeyTVBKRZRVUPVRIF-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.26
Rot. Bonds8

About 2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone

2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone (PubChem CID 137403060) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone.

Molecular Properties

Compound Name2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
PubChem CID137403060
Molecular FormulaC25H29F2N5O2
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
SMILESCCc1nnc2n1CCN(C(=O)CNC1CC1c1cc(F)cc(F)c1OCC1=CC=CCC1)C2
InChIInChI=1S/C25H29F2N5O2/c1-2-22-29-30-23-14-31(8-9-32(22)23)24(33)13-28-21-12-18(21)19-10-17(26)11-20(27)25(19)34-15-16-6-4-3-5-7-16/h3-4,6,10-11,18,21,28H,2,5,7-9,12-15H2,1H3
InChIKeyTVBKRZRVUPVRIF-UHFFFAOYSA-N
XLogP3.26
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
The IUPAC name of 2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone (CID 137403060) is 2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone.
What is the SMILES notation for 2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
The canonical SMILES for 2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone is CCc1nnc2n1CCN(C(=O)CNC1CC1c1cc(F)cc(F)c1OCC1=CC=CCC1)C2.
What is the InChIKey of 2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
The InChIKey is TVBKRZRVUPVRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-2-22-29-30-23-14-31(8-9-32(22)23)24(33)13-28-21-12-18(21)19-10-17(26)11-20(27)25(19)34-15-16-6-4-3-5-7-16/h3-4,6,10-11,18,21,28H,2,5,7-9,12-15H2,1H3.
What are the key properties of 2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone has a molecular weight of 469.54 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone is sourced from PubChem (CID 137403060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).