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

C20H16ClF6N5O — CID 122522926

IUPAC3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3cc(Cl)ncc3n2CCCC(F)(F)F)c2cnccc2n1CC(F)(F)F
InChIInChI=1S/C20H16ClF6N5O/c21-17-7-12-6-13(30(15(12)9-29-17)5-1-3-19(22,23)24)10-31-16-8-28-4-2-14(16)32(18(31)33)11-20(25,26)27/h2,4,6-9H,1,3,5,10-11H2
InChIKeyBCVOANLMBZAGLH-UHFFFAOYSA-N
MW491.82 g/mol
LogP5.15
Rot. Bonds6

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

3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 122522926) has the molecular formula C20H16ClF6N5O and a molecular weight of 491.82 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
PubChem CID122522926
Molecular FormulaC20H16ClF6N5O
Molecular Weight491.82 g/mol
Exact Mass491.09
IUPAC Name3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3cc(Cl)ncc3n2CCCC(F)(F)F)c2cnccc2n1CC(F)(F)F
InChIInChI=1S/C20H16ClF6N5O/c21-17-7-12-6-13(30(15(12)9-29-17)5-1-3-19(22,23)24)10-31-16-8-28-4-2-14(16)32(18(31)33)11-20(25,26)27/h2,4,6-9H,1,3,5,10-11H2
InChIKeyBCVOANLMBZAGLH-UHFFFAOYSA-N
XLogP5.15
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.82
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (CID 122522926) is 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2cc3cc(Cl)ncc3n2CCCC(F)(F)F)c2cnccc2n1CC(F)(F)F.
What is the InChIKey of 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is BCVOANLMBZAGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF6N5O/c21-17-7-12-6-13(30(15(12)9-29-17)5-1-3-19(22,23)24)10-31-16-8-28-4-2-14(16)32(18(31)33)11-20(25,26)27/h2,4,6-9H,1,3,5,10-11H2.
What are the key properties of 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 491.82 g/mol, XLogP of 5.15, 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[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 122522926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).