4-[5-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile

C20H16ClF3N6O — CID 122522816

IUPAC4-[5-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2nc(Cl)ccc21
InChIInChI=1S/C20H16ClF3N6O/c21-18-4-3-15-14(27-18)9-13(28(15)8-2-1-6-25)11-29-17-10-26-7-5-16(17)30(19(29)31)12-20(22,23)24/h3-5,7,9-10H,1-2,8,11-12H2
InChIKeyMEJHLYWANJUDQG-UHFFFAOYSA-N
MW448.84 g/mol
LogP4.12
Rot. Bonds6

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

4-[5-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile (PubChem CID 122522816) has the molecular formula C20H16ClF3N6O and a molecular weight of 448.84 g/mol. Its IUPAC name is 4-[5-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[5-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile
PubChem CID122522816
Molecular FormulaC20H16ClF3N6O
Molecular Weight448.84 g/mol
Exact Mass448.10
IUPAC Name4-[5-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2nc(Cl)ccc21
InChIInChI=1S/C20H16ClF3N6O/c21-18-4-3-15-14(27-18)9-13(28(15)8-2-1-6-25)11-29-17-10-26-7-5-16(17)30(19(29)31)12-20(22,23)24/h3-5,7,9-10H,1-2,8,11-12H2
InChIKeyMEJHLYWANJUDQG-UHFFFAOYSA-N
XLogP4.12
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.84
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[5-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
The IUPAC name of 4-[5-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile (CID 122522816) is 4-[5-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile.
What is the SMILES notation for 4-[5-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
The canonical SMILES for 4-[5-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile is N#CCCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2nc(Cl)ccc21.
What is the InChIKey of 4-[5-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
The InChIKey is MEJHLYWANJUDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6O/c21-18-4-3-15-14(27-18)9-13(28(15)8-2-1-6-25)11-29-17-10-26-7-5-16(17)30(19(29)31)12-20(22,23)24/h3-5,7,9-10H,1-2,8,11-12H2.
What are the key properties of 4-[5-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
4-[5-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile has a molecular weight of 448.84 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile is sourced from PubChem (CID 122522816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).