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

C21H21ClFN5O — CID 57405960

IUPAC3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3nc(Cl)ccc3n2CCCCF)c2cnccc2n1C1CC1
InChIInChI=1S/C21H21ClFN5O/c22-20-6-5-17-16(25-20)11-15(26(17)10-2-1-8-23)13-27-19-12-24-9-7-18(19)28(21(27)29)14-3-4-14/h5-7,9,11-12,14H,1-4,8,10,13H2
InChIKeyRQJNCSISHJPCBS-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.33
Rot. Bonds7

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

3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 57405960) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID57405960
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC Name3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3nc(Cl)ccc3n2CCCCF)c2cnccc2n1C1CC1
InChIInChI=1S/C21H21ClFN5O/c22-20-6-5-17-16(25-20)11-15(26(17)10-2-1-8-23)13-27-19-12-24-9-7-18(19)28(21(27)29)14-3-4-14/h5-7,9,11-12,14H,1-4,8,10,13H2
InChIKeyRQJNCSISHJPCBS-UHFFFAOYSA-N
XLogP4.33
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.33
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-cyclopropylimidazo[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-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 57405960) is 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[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-cyclopropylimidazo[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-cyclopropylimidazo[4,5-c]pyridin-2-one is O=c1n(Cc2cc3nc(Cl)ccc3n2CCCCF)c2cnccc2n1C1CC1.
What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is RQJNCSISHJPCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O/c22-20-6-5-17-16(25-20)11-15(26(17)10-2-1-8-23)13-27-19-12-24-9-7-18(19)28(21(27)29)14-3-4-14/h5-7,9,11-12,14H,1-4,8,10,13H2.
What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 413.88 g/mol, XLogP of 4.33, 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-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 57405960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).