7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid

C28H27F3N4O2 — CID 10029260

IUPAC7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2nn3c(c2-c2ccnc4cc(C5CCCCC5)ccc24)CCC3)nc1
InChIInChI=1S/C26H26N4.C2HF3O2/c1-2-7-18(8-3-1)19-11-12-20-21(13-15-28-23(20)17-19)25-24-10-6-16-30(24)29-26(25)22-9-4-5-14-27-22;3-2(4,5)1(6)7/h4-5,9,11-15,17-18H,1-3,6-8,10,16H2;(H,6,7)
InChIKeyOYHFYUNDSGZIOF-UHFFFAOYSA-N
MW508.54 g/mol
LogP6.79
Rot. Bonds3

About 7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid

7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid (PubChem CID 10029260) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is 7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid
PubChem CID10029260
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC Name7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2nn3c(c2-c2ccnc4cc(C5CCCCC5)ccc24)CCC3)nc1
InChIInChI=1S/C26H26N4.C2HF3O2/c1-2-7-18(8-3-1)19-11-12-20-21(13-15-28-23(20)17-19)25-24-10-6-16-30(24)29-26(25)22-9-4-5-14-27-22;3-2(4,5)1(6)7/h4-5,9,11-15,17-18H,1-3,6-8,10,16H2;(H,6,7)
InChIKeyOYHFYUNDSGZIOF-UHFFFAOYSA-N
XLogP6.79
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid (CID 10029260) is 7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(-c2nn3c(c2-c2ccnc4cc(C5CCCCC5)ccc24)CCC3)nc1.
What is the InChIKey of 7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid?
The InChIKey is OYHFYUNDSGZIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4.C2HF3O2/c1-2-7-18(8-3-1)19-11-12-20-21(13-15-28-23(20)17-19)25-24-10-6-16-30(24)29-26(25)22-9-4-5-14-27-22;3-2(4,5)1(6)7/h4-5,9,11-15,17-18H,1-3,6-8,10,16H2;(H,6,7).
What are the key properties of 7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid?
7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid has a molecular weight of 508.54 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10029260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).