2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C39H38F2N10O2 — CID 157070617

IUPAC2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccccc2)CC1c1nn2c(-c3cccc(F)c3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(-c3cccc(F)c3)ncc2c(=O)[nH]1
InChIInChI=1S/C23H22FN5O.C16H16FN5O/c1-15-12-28(13-16-6-3-2-4-7-16)14-19(15)21-26-23(30)20-11-25-22(29(20)27-21)17-8-5-9-18(24)10-17;1-9-6-18-7-12(9)14-20-16(23)13-8-19-15(22(13)21-14)10-3-2-4-11(17)5-10/h2-11,15,19H,12-14H2,1H3,(H,26,27,30);2-5,8-9,12,18H,6-7H2,1H3,(H,20,21,23)
InChIKeyACJRBLCAXWFCLQ-UHFFFAOYSA-N
MW716.80 g/mol
LogP5.01
Rot. Bonds6

About 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 157070617) has the molecular formula C39H38F2N10O2 and a molecular weight of 716.80 g/mol. Its IUPAC name is 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID157070617
Molecular FormulaC39H38F2N10O2
Molecular Weight716.80 g/mol
Exact Mass716.31
IUPAC Name2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccccc2)CC1c1nn2c(-c3cccc(F)c3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(-c3cccc(F)c3)ncc2c(=O)[nH]1
InChIInChI=1S/C23H22FN5O.C16H16FN5O/c1-15-12-28(13-16-6-3-2-4-7-16)14-19(15)21-26-23(30)20-11-25-22(29(20)27-21)17-8-5-9-18(24)10-17;1-9-6-18-7-12(9)14-20-16(23)13-8-19-15(22(13)21-14)10-3-2-4-11(17)5-10/h2-11,15,19H,12-14H2,1H3,(H,26,27,30);2-5,8-9,12,18H,6-7H2,1H3,(H,20,21,23)
InChIKeyACJRBLCAXWFCLQ-UHFFFAOYSA-N
XLogP5.01
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.80
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

2-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136242443
US9434733, 2-(1-benzyl-4-methyl-pyrrolidin-3-yl)-7-(2,4-difluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147192
US9434733, 7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 131635529
3-[[benzyl(methyl)amino]methyl]-N-[[1-[2-[4-[[[3-[[benzyl(methyl)amino]methyl]-8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]triazol-1-yl]ethyl]triazol-4-yl]methyl]-8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidine-6-carboxamide
CID 44434381
N-[2-(4-fluorophenyl)ethyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 56942300
N-[1-(4-fluorophenyl)ethyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 56942452
N-[(3R)-1-acetylpyrrolidin-3-yl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 56942926
N-[1-(4-fluorophenyl)ethyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide
CID 66692882
N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-methylimidazole-4-carboxamide
CID 68792598
N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-methylimidazole-4-carboxamide
CID 68793539
3-(4-fluorophenyl)-6-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7H-imidazo[1,5-a]pyrazin-8-one
CID 71550426
3-(4-fluorophenyl)-6-[4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-7H-imidazo[1,5-a]pyrazin-8-one
CID 71550716

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 157070617) is 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccccc2)CC1c1nn2c(-c3cccc(F)c3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(-c3cccc(F)c3)ncc2c(=O)[nH]1.
What is the InChIKey of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is ACJRBLCAXWFCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O.C16H16FN5O/c1-15-12-28(13-16-6-3-2-4-7-16)14-19(15)21-26-23(30)20-11-25-22(29(20)27-21)17-8-5-9-18(24)10-17;1-9-6-18-7-12(9)14-20-16(23)13-8-19-15(22(13)21-14)10-3-2-4-11(17)5-10/h2-11,15,19H,12-14H2,1H3,(H,26,27,30);2-5,8-9,12,18H,6-7H2,1H3,(H,20,21,23).
What are the key properties of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 716.80 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3-fluorophenyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(3-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 157070617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).