5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C23H24F4N6O — CID 170643301

IUPAC5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC1=Nc2ccc(-c3ccn4nc(NC5CCN(C)CC5(F)F)[nH]c(=O)c34)cc2C1CC(F)F
InChIInChI=1S/C23H24F4N6O/c1-12-15(10-19(24)25)16-9-13(3-4-17(16)28-12)14-5-8-33-20(14)21(34)30-22(31-33)29-18-6-7-32(2)11-23(18,26)27/h3-5,8-9,15,18-19H,6-7,10-11H2,1-2H3,(H2,29,30,31,34)
InChIKeyOEVKLQZJZJPNCE-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.29
Rot. Bonds5

About 5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 170643301) has the molecular formula C23H24F4N6O and a molecular weight of 476.48 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID170643301
Molecular FormulaC23H24F4N6O
Molecular Weight476.48 g/mol
Exact Mass476.19
IUPAC Name5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC1=Nc2ccc(-c3ccn4nc(NC5CCN(C)CC5(F)F)[nH]c(=O)c34)cc2C1CC(F)F
InChIInChI=1S/C23H24F4N6O/c1-12-15(10-19(24)25)16-9-13(3-4-17(16)28-12)14-5-8-33-20(14)21(34)30-22(31-33)29-18-6-7-32(2)11-23(18,26)27/h3-5,8-9,15,18-19H,6-7,10-11H2,1-2H3,(H2,29,30,31,34)
InChIKeyOEVKLQZJZJPNCE-UHFFFAOYSA-N
XLogP4.29
TPSA77.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 170643301) is 5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CC1=Nc2ccc(-c3ccn4nc(NC5CCN(C)CC5(F)F)[nH]c(=O)c34)cc2C1CC(F)F.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is OEVKLQZJZJPNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N6O/c1-12-15(10-19(24)25)16-9-13(3-4-17(16)28-12)14-5-8-33-20(14)21(34)30-22(31-33)29-18-6-7-32(2)11-23(18,26)27/h3-5,8-9,15,18-19H,6-7,10-11H2,1-2H3,(H2,29,30,31,34).
What are the key properties of 5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 476.48 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-2-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 170643301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).