3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

C20H18ClF4N5O — CID 122520247

IUPAC3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3cc(Cl)ncc3n2CCCCF)c2cnccc2n1CC(F)(F)F
InChIInChI=1S/C20H18ClF4N5O/c21-18-8-13-7-14(28(6-2-1-4-22)16(13)10-27-18)11-29-17-9-26-5-3-15(17)30(19(29)31)12-20(23,24)25/h3,5,7-10H,1-2,4,6,11-12H2
InChIKeyMZLTUUBIOOFPOA-UHFFFAOYSA-N
MW455.84 g/mol
LogP4.56
Rot. Bonds7

About 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 122520247) has the molecular formula C20H18ClF4N5O and a molecular weight of 455.84 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
PubChem CID122520247
Molecular FormulaC20H18ClF4N5O
Molecular Weight455.84 g/mol
Exact Mass455.11
IUPAC Name3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3cc(Cl)ncc3n2CCCCF)c2cnccc2n1CC(F)(F)F
InChIInChI=1S/C20H18ClF4N5O/c21-18-8-13-7-14(28(6-2-1-4-22)16(13)10-27-18)11-29-17-9-26-5-3-15(17)30(19(29)31)12-20(23,24)25/h3,5,7-10H,1-2,4,6,11-12H2
InChIKeyMZLTUUBIOOFPOA-UHFFFAOYSA-N
XLogP4.56
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.84
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (CID 122520247) is 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2cc3cc(Cl)ncc3n2CCCCF)c2cnccc2n1CC(F)(F)F.
What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is MZLTUUBIOOFPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N5O/c21-18-8-13-7-14(28(6-2-1-4-22)16(13)10-27-18)11-29-17-9-26-5-3-15(17)30(19(29)31)12-20(23,24)25/h3,5,7-10H,1-2,4,6,11-12H2.
What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 455.84 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 122520247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).