4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline

C28H23F3N4O — CID 71028784

IUPAC4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline
SMILESFC(F)(F)COc1ccc(-c2ccc3c(C4C(c5ccccn5)=NN5CCCC45)ccnc3c2)cc1
InChIInChI=1S/C28H23F3N4O/c29-28(30,31)17-36-20-9-6-18(7-10-20)19-8-11-21-22(12-14-33-24(21)16-19)26-25-5-3-15-35(25)34-27(26)23-4-1-2-13-32-23/h1-2,4,6-14,16,25-26H,3,5,15,17H2
InChIKeyKZWLQISPJBDWRH-UHFFFAOYSA-N
MW488.51 g/mol
LogP6.20
Rot. Bonds5

About 4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline

4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline (PubChem CID 71028784) has the molecular formula C28H23F3N4O and a molecular weight of 488.51 g/mol. Its IUPAC name is 4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline.

Molecular Properties

Compound Name4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline
PubChem CID71028784
Molecular FormulaC28H23F3N4O
Molecular Weight488.51 g/mol
Exact Mass488.18
IUPAC Name4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline
SMILESFC(F)(F)COc1ccc(-c2ccc3c(C4C(c5ccccn5)=NN5CCCC45)ccnc3c2)cc1
InChIInChI=1S/C28H23F3N4O/c29-28(30,31)17-36-20-9-6-18(7-10-20)19-8-11-21-22(12-14-33-24(21)16-19)26-25-5-3-15-35(25)34-27(26)23-4-1-2-13-32-23/h1-2,4,6-14,16,25-26H,3,5,15,17H2
InChIKeyKZWLQISPJBDWRH-UHFFFAOYSA-N
XLogP6.20
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline?
The IUPAC name of 4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline (CID 71028784) is 4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline.
What is the SMILES notation for 4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline?
The canonical SMILES for 4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline is FC(F)(F)COc1ccc(-c2ccc3c(C4C(c5ccccn5)=NN5CCCC45)ccnc3c2)cc1.
What is the InChIKey of 4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline?
The InChIKey is KZWLQISPJBDWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O/c29-28(30,31)17-36-20-9-6-18(7-10-20)19-8-11-21-22(12-14-33-24(21)16-19)26-25-5-3-15-35(25)34-27(26)23-4-1-2-13-32-23/h1-2,4,6-14,16,25-26H,3,5,15,17H2.
What are the key properties of 4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline?
4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline has a molecular weight of 488.51 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyridin-2-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(2,2,2-trifluoroethoxy)phenyl]quinoline is sourced from PubChem (CID 71028784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).