4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol

C28H25FN4O — CID 139985666

IUPAC4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol
SMILESOc1ccc([C@@H]2C[C@H]3C=C(c4[nH]nc(-c5ccc(F)cc5)c4-c4ccncc4)CCN3C2)cc1
InChIInChI=1S/C28H25FN4O/c29-23-5-1-20(2-6-23)27-26(19-9-12-30-13-10-19)28(32-31-27)21-11-14-33-17-22(16-24(33)15-21)18-3-7-25(34)8-4-18/h1-10,12-13,15,22,24,34H,11,14,16-17H2,(H,31,32)/t22-,24-/m1/s1
InChIKeyLQCBRFRLHRSQML-ISKFKSNPSA-N
MW452.53 g/mol
LogP5.63
Rot. Bonds4

About 4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol

4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol (PubChem CID 139985666) has the molecular formula C28H25FN4O and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol.

Molecular Properties

Compound Name4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol
PubChem CID139985666
Molecular FormulaC28H25FN4O
Molecular Weight452.53 g/mol
Exact Mass452.20
IUPAC Name4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol
SMILESOc1ccc([C@@H]2C[C@H]3C=C(c4[nH]nc(-c5ccc(F)cc5)c4-c4ccncc4)CCN3C2)cc1
InChIInChI=1S/C28H25FN4O/c29-23-5-1-20(2-6-23)27-26(19-9-12-30-13-10-19)28(32-31-27)21-11-14-33-17-22(16-24(33)15-21)18-3-7-25(34)8-4-18/h1-10,12-13,15,22,24,34H,11,14,16-17H2,(H,31,32)/t22-,24-/m1/s1
InChIKeyLQCBRFRLHRSQML-ISKFKSNPSA-N
XLogP5.63
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol?
The IUPAC name of 4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol (CID 139985666) is 4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol.
What is the SMILES notation for 4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol?
The canonical SMILES for 4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol is Oc1ccc([C@@H]2C[C@H]3C=C(c4[nH]nc(-c5ccc(F)cc5)c4-c4ccncc4)CCN3C2)cc1.
What is the InChIKey of 4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol?
The InChIKey is LQCBRFRLHRSQML-ISKFKSNPSA-N. The full InChI is InChI=1S/C28H25FN4O/c29-23-5-1-20(2-6-23)27-26(19-9-12-30-13-10-19)28(32-31-27)21-11-14-33-17-22(16-24(33)15-21)18-3-7-25(34)8-4-18/h1-10,12-13,15,22,24,34H,11,14,16-17H2,(H,31,32)/t22-,24-/m1/s1.
What are the key properties of 4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol?
4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol has a molecular weight of 452.53 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizin-2-yl]phenol is sourced from PubChem (CID 139985666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).