3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one

C22H23ClFN5O — CID 122520263

IUPAC3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one
SMILESCc1cc2c(cn1)n(Cc1cc3nc(Cl)ccc3n1CCCCF)c(=O)n2C1CC1
InChIInChI=1S/C22H23ClFN5O/c1-14-10-19-20(12-25-14)28(22(30)29(19)15-4-5-15)13-16-11-17-18(6-7-21(23)26-17)27(16)9-3-2-8-24/h6-7,10-12,15H,2-5,8-9,13H2,1H3
InChIKeyXKBXYHLKEGRIBX-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.64
Rot. Bonds7

About 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one

3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one (PubChem CID 122520263) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one
PubChem CID122520263
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one
SMILESCc1cc2c(cn1)n(Cc1cc3nc(Cl)ccc3n1CCCCF)c(=O)n2C1CC1
InChIInChI=1S/C22H23ClFN5O/c1-14-10-19-20(12-25-14)28(22(30)29(19)15-4-5-15)13-16-11-17-18(6-7-21(23)26-17)27(16)9-3-2-8-24/h6-7,10-12,15H,2-5,8-9,13H2,1H3
InChIKeyXKBXYHLKEGRIBX-UHFFFAOYSA-N
XLogP4.64
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.64
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[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one (CID 122520263) is 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one is Cc1cc2c(cn1)n(Cc1cc3nc(Cl)ccc3n1CCCCF)c(=O)n2C1CC1.
What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one?
The InChIKey is XKBXYHLKEGRIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c1-14-10-19-20(12-25-14)28(22(30)29(19)15-4-5-15)13-16-11-17-18(6-7-21(23)26-17)27(16)9-3-2-8-24/h6-7,10-12,15H,2-5,8-9,13H2,1H3.
What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one has a molecular weight of 427.91 g/mol, XLogP of 4.64, 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[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-6-methylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 122520263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).