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

C21H22FN5O — CID 122522802

IUPAC1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3cnccc3n2CCCCF)c2cnccc2n1C1CC1
InChIInChI=1S/C21H22FN5O/c22-7-1-2-10-25-17(11-15-12-23-8-5-18(15)25)14-26-20-13-24-9-6-19(20)27(21(26)28)16-3-4-16/h5-6,8-9,11-13,16H,1-4,7,10,14H2
InChIKeyUHCLWDTUJJRZCA-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.68
Rot. Bonds7

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

1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 122522802) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
PubChem CID122522802
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3cnccc3n2CCCCF)c2cnccc2n1C1CC1
InChIInChI=1S/C21H22FN5O/c22-7-1-2-10-25-17(11-15-12-23-8-5-18(15)25)14-26-20-13-24-9-6-19(20)27(21(26)28)16-3-4-16/h5-6,8-9,11-13,16H,1-4,7,10,14H2
InChIKeyUHCLWDTUJJRZCA-UHFFFAOYSA-N
XLogP3.68
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (CID 122522802) is 1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2cc3cnccc3n2CCCCF)c2cnccc2n1C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is UHCLWDTUJJRZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c22-7-1-2-10-25-17(11-15-12-23-8-5-18(15)25)14-26-20-13-24-9-6-19(20)27(21(26)28)16-3-4-16/h5-6,8-9,11-13,16H,1-4,7,10,14H2.
What are the key properties of 1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 379.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 122522802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).