2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

C22H27F2N5O2 — CID 78147586

IUPAC2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2c(F)cccc2F)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C22H27F2N5O2/c1-13-10-28(12-16-17(23)3-2-4-18(16)24)11-15(13)20-26-22(30)19-9-25-21(29(19)27-20)14-5-7-31-8-6-14/h2-4,9,13-15,20,27H,5-8,10-12H2,1H3,(H,26,30)
InChIKeyNQPOPABGQPKRFC-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.44
Rot. Bonds4

About 2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147586) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147586
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2c(F)cccc2F)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C22H27F2N5O2/c1-13-10-28(12-16-17(23)3-2-4-18(16)24)11-15(13)20-26-22(30)19-9-25-21(29(19)27-20)14-5-7-31-8-6-14/h2-4,9,13-15,20,27H,5-8,10-12H2,1H3,(H,26,30)
InChIKeyNQPOPABGQPKRFC-UHFFFAOYSA-N
XLogP2.44
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147586) is 2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2c(F)cccc2F)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1.
What is the InChIKey of 2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is NQPOPABGQPKRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O2/c1-13-10-28(12-16-17(23)3-2-4-18(16)24)11-15(13)20-26-22(30)19-9-25-21(29(19)27-20)14-5-7-31-8-6-14/h2-4,9,13-15,20,27H,5-8,10-12H2,1H3,(H,26,30).
What are the key properties of 2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 431.49 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).