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

C22H27ClFN5O2 — CID 78147436

IUPAC2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc(F)cc2Cl)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C22H27ClFN5O2/c1-13-10-28(11-15-2-3-16(24)8-18(15)23)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)
InChIKeyJGSWOZZBHOCXBW-UHFFFAOYSA-N
MW447.94 g/mol
LogP2.95
Rot. Bonds4

About 2-[1-[(2-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)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 78147436) has the molecular formula C22H27ClFN5O2 and a molecular weight of 447.94 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147436
Molecular FormulaC22H27ClFN5O2
Molecular Weight447.94 g/mol
Exact Mass447.18
IUPAC Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc(F)cc2Cl)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C22H27ClFN5O2/c1-13-10-28(11-15-2-3-16(24)8-18(15)23)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)
InChIKeyJGSWOZZBHOCXBW-UHFFFAOYSA-N
XLogP2.95
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147436) is 2-[1-[(2-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)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(Cc2ccc(F)cc2Cl)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1.
What is the InChIKey of 2-[1-[(2-chloro-4-fluorophenyl)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 JGSWOZZBHOCXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN5O2/c1-13-10-28(11-15-2-3-16(24)8-18(15)23)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).
What are the key properties of 2-[1-[(2-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)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 447.94 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-fluorophenyl)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 78147436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).