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

C21H19ClF3N5O — CID 122520268

IUPAC3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3nc(Cl)ccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1
InChIInChI=1S/C21H19ClF3N5O/c22-19-5-4-16-15(27-19)10-14(28(16)9-1-7-21(23,24)25)12-29-18-11-26-8-6-17(18)30(20(29)31)13-2-3-13/h4-6,8,10-11,13H,1-3,7,9,12H2
InChIKeyBAGFIFAKFNMJGY-UHFFFAOYSA-N
MW449.86 g/mol
LogP4.93
Rot. Bonds6

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

3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 122520268) has the molecular formula C21H19ClF3N5O and a molecular weight of 449.86 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID122520268
Molecular FormulaC21H19ClF3N5O
Molecular Weight449.86 g/mol
Exact Mass449.12
IUPAC Name3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3nc(Cl)ccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1
InChIInChI=1S/C21H19ClF3N5O/c22-19-5-4-16-15(27-19)10-14(28(16)9-1-7-21(23,24)25)12-29-18-11-26-8-6-17(18)30(20(29)31)13-2-3-13/h4-6,8,10-11,13H,1-3,7,9,12H2
InChIKeyBAGFIFAKFNMJGY-UHFFFAOYSA-N
XLogP4.93
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 122520268) is 3-[[5-chloro-1-(4,4,4-trifluorobutyl)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-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is O=c1n(Cc2cc3nc(Cl)ccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1.
What is the InChIKey of 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is BAGFIFAKFNMJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O/c22-19-5-4-16-15(27-19)10-14(28(16)9-1-7-21(23,24)25)12-29-18-11-26-8-6-17(18)30(20(29)31)13-2-3-13/h4-6,8,10-11,13H,1-3,7,9,12H2.
What are the key properties of 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 449.86 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 122520268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).