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

C23H29ClFN5O2 — CID 137196757

IUPAC2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(1-methoxypentan-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCC(CCOC)c1ncc2c(=O)[nH]c(C3CN(Cc4ccc(F)cc4Cl)CC3C)nn12
InChIInChI=1S/C23H29ClFN5O2/c1-4-15(7-8-32-3)22-26-10-20-23(31)27-21(28-30(20)22)18-13-29(11-14(18)2)12-16-5-6-17(25)9-19(16)24/h5-6,9-10,14-15,18H,4,7-8,11-13H2,1-3H3,(H,27,28,31)
InChIKeyBLINLGFBZQEWSY-UHFFFAOYSA-N
MW461.97 g/mol
LogP3.98
Rot. Bonds8

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

2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(1-methoxypentan-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 137196757) has the molecular formula C23H29ClFN5O2 and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(1-methoxypentan-3-yl)-3H-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-(1-methoxypentan-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID137196757
Molecular FormulaC23H29ClFN5O2
Molecular Weight461.97 g/mol
Exact Mass461.20
IUPAC Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(1-methoxypentan-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCC(CCOC)c1ncc2c(=O)[nH]c(C3CN(Cc4ccc(F)cc4Cl)CC3C)nn12
InChIInChI=1S/C23H29ClFN5O2/c1-4-15(7-8-32-3)22-26-10-20-23(31)27-21(28-30(20)22)18-13-29(11-14(18)2)12-16-5-6-17(25)9-19(16)24/h5-6,9-10,14-15,18H,4,7-8,11-13H2,1-3H3,(H,27,28,31)
InChIKeyBLINLGFBZQEWSY-UHFFFAOYSA-N
XLogP3.98
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 53.98
H-Bond Donors ≤ 51
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-(1-methoxypentan-3-yl)-3H-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-(1-methoxypentan-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 137196757) is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(1-methoxypentan-3-yl)-3H-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-(1-methoxypentan-3-yl)-3H-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-(1-methoxypentan-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCC(CCOC)c1ncc2c(=O)[nH]c(C3CN(Cc4ccc(F)cc4Cl)CC3C)nn12.
What is the InChIKey of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(1-methoxypentan-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is BLINLGFBZQEWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN5O2/c1-4-15(7-8-32-3)22-26-10-20-23(31)27-21(28-30(20)22)18-13-29(11-14(18)2)12-16-5-6-17(25)9-19(16)24/h5-6,9-10,14-15,18H,4,7-8,11-13H2,1-3H3,(H,27,28,31).
What are the key properties of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(1-methoxypentan-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(1-methoxypentan-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 461.97 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 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-(1-methoxypentan-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137196757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).