2-[(3R,4R)-1-[(2,4-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 131635530

IUPAC2-[(3R,4R)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESC[C@H]1CN(Cc2ccc(F)cc2F)C[C@@H]1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C22H27F2N5O2/c1-13-10-28(11-15-2-3-16(23)8-18(15)24)12-17(13)20-26-22(30)19-9-25-21(29(19)27-20)14-4-6-31-7-5-14/h2-3,8-9,13-14,17,20,27H,4-7,10-12H2,1H3,(H,26,30)/t13-,17-,20?/m0/s1
InChIKeyCRSYPXMGTWADJV-GGWFGGLOSA-N
MW431.49 g/mol
LogP2.44
Rot. Bonds4

About 2-[(3R,4R)-1-[(2,4-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-[(3R,4R)-1-[(2,4-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 131635530) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[(2,4-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-[(3R,4R)-1-[(2,4-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 CID131635530
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name2-[(3R,4R)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESC[C@H]1CN(Cc2ccc(F)cc2F)C[C@@H]1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C22H27F2N5O2/c1-13-10-28(11-15-2-3-16(23)8-18(15)24)12-17(13)20-26-22(30)19-9-25-21(29(19)27-20)14-4-6-31-7-5-14/h2-3,8-9,13-14,17,20,27H,4-7,10-12H2,1H3,(H,26,30)/t13-,17-,20?/m0/s1
InChIKeyCRSYPXMGTWADJV-GGWFGGLOSA-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-[(3R,4R)-1-[(2,4-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-[(3R,4R)-1-[(2,4-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 131635530) is 2-[(3R,4R)-1-[(2,4-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-[(3R,4R)-1-[(2,4-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-[(3R,4R)-1-[(2,4-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 C[C@H]1CN(Cc2ccc(F)cc2F)C[C@@H]1C1NC(=O)c2cnc(C3CCOCC3)n2N1.
What is the InChIKey of 2-[(3R,4R)-1-[(2,4-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 CRSYPXMGTWADJV-GGWFGGLOSA-N. The full InChI is InChI=1S/C22H27F2N5O2/c1-13-10-28(11-15-2-3-16(23)8-18(15)24)12-17(13)20-26-22(30)19-9-25-21(29(19)27-20)14-4-6-31-7-5-14/h2-3,8-9,13-14,17,20,27H,4-7,10-12H2,1H3,(H,26,30)/t13-,17-,20?/m0/s1.
What are the key properties of 2-[(3R,4R)-1-[(2,4-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-[(3R,4R)-1-[(2,4-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-[(3R,4R)-1-[(2,4-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 131635530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).