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

C23H26F3N5O — CID 136621693

IUPAC7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc(F)cc2)CC1c1nn2c(C3CCC(F)(F)CC3)ncc2c(=O)[nH]1
InChIInChI=1S/C23H26F3N5O/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)
InChIKeyWJUNHQLYNPOCKO-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.09
Rot. Bonds4

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

7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136621693) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is 7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136621693
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc(F)cc2)CC1c1nn2c(C3CCC(F)(F)CC3)ncc2c(=O)[nH]1
InChIInChI=1S/C23H26F3N5O/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)
InChIKeyWJUNHQLYNPOCKO-UHFFFAOYSA-N
XLogP4.09
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136621693) is 7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccc(F)cc2)CC1c1nn2c(C3CCC(F)(F)CC3)ncc2c(=O)[nH]1.
What is the InChIKey of 7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is WJUNHQLYNPOCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O/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 7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 445.49 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136621693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).