2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C23H26ClF2N5O — CID 136621736

IUPAC2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc(Cl)cc2)CC1c1nn2c(C3CCC(F)(F)CC3)ncc2c(=O)[nH]1
InChIInChI=1S/C23H26ClF2N5O/c1-14-11-30(12-15-2-4-17(24)5-3-15)13-18(14)20-28-22(32)19-10-27-21(31(19)29-20)16-6-8-23(25,26)9-7-16/h2-5,10,14,16,18H,6-9,11-13H2,1H3,(H,28,29,32)
InChIKeyBVZPXXJUEWSGHI-UHFFFAOYSA-N
MW461.94 g/mol
LogP4.60
Rot. Bonds4

About 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136621736) has the molecular formula C23H26ClF2N5O and a molecular weight of 461.94 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136621736
Molecular FormulaC23H26ClF2N5O
Molecular Weight461.94 g/mol
Exact Mass461.18
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc(Cl)cc2)CC1c1nn2c(C3CCC(F)(F)CC3)ncc2c(=O)[nH]1
InChIInChI=1S/C23H26ClF2N5O/c1-14-11-30(12-15-2-4-17(24)5-3-15)13-18(14)20-28-22(32)19-10-27-21(31(19)29-20)16-6-8-23(25,26)9-7-16/h2-5,10,14,16,18H,6-9,11-13H2,1H3,(H,28,29,32)
InChIKeyBVZPXXJUEWSGHI-UHFFFAOYSA-N
XLogP4.60
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.94
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136621736) is 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccc(Cl)cc2)CC1c1nn2c(C3CCC(F)(F)CC3)ncc2c(=O)[nH]1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is BVZPXXJUEWSGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N5O/c1-14-11-30(12-15-2-4-17(24)5-3-15)13-18(14)20-28-22(32)19-10-27-21(31(19)29-20)16-6-8-23(25,26)9-7-16/h2-5,10,14,16,18H,6-9,11-13H2,1H3,(H,28,29,32).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 461.94 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136621736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).