2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone

C21H16ClF3N4O2 — CID 160964725

IUPAC2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone
SMILESCc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4cc(OC(F)(F)F)ccc4Cl)cc3c2)c1C
InChIInChI=1S/C21H16ClF3N4O2/c1-10-11(2)28-29-19(10)18(30)6-12-5-13-7-17(27-20(13)26-9-12)15-8-14(3-4-16(15)22)31-21(23,24)25/h3-5,7-9H,6H2,1-2H3,(H,26,27)(H,28,29)
InChIKeySXLUDOZNNVGLRV-UHFFFAOYSA-N
MW448.83 g/mol
LogP5.55
Rot. Bonds5

About 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone

2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone (PubChem CID 160964725) has the molecular formula C21H16ClF3N4O2 and a molecular weight of 448.83 g/mol. Its IUPAC name is 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone
PubChem CID160964725
Molecular FormulaC21H16ClF3N4O2
Molecular Weight448.83 g/mol
Exact Mass448.09
IUPAC Name2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone
SMILESCc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4cc(OC(F)(F)F)ccc4Cl)cc3c2)c1C
InChIInChI=1S/C21H16ClF3N4O2/c1-10-11(2)28-29-19(10)18(30)6-12-5-13-7-17(27-20(13)26-9-12)15-8-14(3-4-16(15)22)31-21(23,24)25/h3-5,7-9H,6H2,1-2H3,(H,26,27)(H,28,29)
InChIKeySXLUDOZNNVGLRV-UHFFFAOYSA-N
XLogP5.55
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone?
The IUPAC name of 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone (CID 160964725) is 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone.
What is the SMILES notation for 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone?
The canonical SMILES for 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone is Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4cc(OC(F)(F)F)ccc4Cl)cc3c2)c1C.
What is the InChIKey of 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone?
The InChIKey is SXLUDOZNNVGLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2/c1-10-11(2)28-29-19(10)18(30)6-12-5-13-7-17(27-20(13)26-9-12)15-8-14(3-4-16(15)22)31-21(23,24)25/h3-5,7-9H,6H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone?
2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone has a molecular weight of 448.83 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone is sourced from PubChem (CID 160964725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).