2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide

C16H21F2N7O — CID 126838726

IUPAC2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide
SMILESCn1nnc2c(N3CC4CCC(NC(=O)C(C)(F)F)CC4C3)ncnc21
InChIInChI=1S/C16H21F2N7O/c1-16(17,18)15(26)21-11-4-3-9-6-25(7-10(9)5-11)14-12-13(19-8-20-14)24(2)23-22-12/h8-11H,3-7H2,1-2H3,(H,21,26)
InChIKeyUPHLFOQDICXAON-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.13
Rot. Bonds3

About 2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide

2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide (PubChem CID 126838726) has the molecular formula C16H21F2N7O and a molecular weight of 365.39 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide
PubChem CID126838726
Molecular FormulaC16H21F2N7O
Molecular Weight365.39 g/mol
Exact Mass365.18
IUPAC Name2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide
SMILESCn1nnc2c(N3CC4CCC(NC(=O)C(C)(F)F)CC4C3)ncnc21
InChIInChI=1S/C16H21F2N7O/c1-16(17,18)15(26)21-11-4-3-9-6-25(7-10(9)5-11)14-12-13(19-8-20-14)24(2)23-22-12/h8-11H,3-7H2,1-2H3,(H,21,26)
InChIKeyUPHLFOQDICXAON-UHFFFAOYSA-N
XLogP1.13
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide (CID 126838726) is 2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide is Cn1nnc2c(N3CC4CCC(NC(=O)C(C)(F)F)CC4C3)ncnc21.
What is the InChIKey of 2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide?
The InChIKey is UPHLFOQDICXAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N7O/c1-16(17,18)15(26)21-11-4-3-9-6-25(7-10(9)5-11)14-12-13(19-8-20-14)24(2)23-22-12/h8-11H,3-7H2,1-2H3,(H,21,26).
What are the key properties of 2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide?
2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide has a molecular weight of 365.39 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]propanamide is sourced from PubChem (CID 126838726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).