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

C30H29FN4O — CID 139985676

IUPAC(2S,8aS)-2-(4-ethoxyphenyl)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizine
SMILESCCOc1ccc([C@@H]2C[C@H]3C=C(c4[nH]nc(-c5ccc(F)cc5)c4-c4ccncc4)CCN3C2)cc1
InChIInChI=1S/C30H29FN4O/c1-2-36-27-9-5-20(6-10-27)24-18-26-17-23(13-16-35(26)19-24)30-28(21-11-14-32-15-12-21)29(33-34-30)22-3-7-25(31)8-4-22/h3-12,14-15,17,24,26H,2,13,16,18-19H2,1H3,(H,33,34)/t24-,26-/m1/s1
InChIKeyWTZSCPZEFAUOGI-AOYPEHQESA-N
MW480.59 g/mol
LogP6.32
Rot. Bonds6

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

(2S,8aS)-2-(4-ethoxyphenyl)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizine (PubChem CID 139985676) has the molecular formula C30H29FN4O and a molecular weight of 480.59 g/mol. Its IUPAC name is (2S,8aS)-2-(4-ethoxyphenyl)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizine.

Molecular Properties

Compound Name(2S,8aS)-2-(4-ethoxyphenyl)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizine
PubChem CID139985676
Molecular FormulaC30H29FN4O
Molecular Weight480.59 g/mol
Exact Mass480.23
IUPAC Name(2S,8aS)-2-(4-ethoxyphenyl)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizine
SMILESCCOc1ccc([C@@H]2C[C@H]3C=C(c4[nH]nc(-c5ccc(F)cc5)c4-c4ccncc4)CCN3C2)cc1
InChIInChI=1S/C30H29FN4O/c1-2-36-27-9-5-20(6-10-27)24-18-26-17-23(13-16-35(26)19-24)30-28(21-11-14-32-15-12-21)29(33-34-30)22-3-7-25(31)8-4-22/h3-12,14-15,17,24,26H,2,13,16,18-19H2,1H3,(H,33,34)/t24-,26-/m1/s1
InChIKeyWTZSCPZEFAUOGI-AOYPEHQESA-N
XLogP6.32
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,8aS)-2-(4-ethoxyphenyl)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizine?
The IUPAC name of (2S,8aS)-2-(4-ethoxyphenyl)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizine (CID 139985676) is (2S,8aS)-2-(4-ethoxyphenyl)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizine.
What is the SMILES notation for (2S,8aS)-2-(4-ethoxyphenyl)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizine?
The canonical SMILES for (2S,8aS)-2-(4-ethoxyphenyl)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizine is CCOc1ccc([C@@H]2C[C@H]3C=C(c4[nH]nc(-c5ccc(F)cc5)c4-c4ccncc4)CCN3C2)cc1.
What is the InChIKey of (2S,8aS)-2-(4-ethoxyphenyl)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizine?
The InChIKey is WTZSCPZEFAUOGI-AOYPEHQESA-N. The full InChI is InChI=1S/C30H29FN4O/c1-2-36-27-9-5-20(6-10-27)24-18-26-17-23(13-16-35(26)19-24)30-28(21-11-14-32-15-12-21)29(33-34-30)22-3-7-25(31)8-4-22/h3-12,14-15,17,24,26H,2,13,16,18-19H2,1H3,(H,33,34)/t24-,26-/m1/s1.
What are the key properties of (2S,8aS)-2-(4-ethoxyphenyl)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizine?
(2S,8aS)-2-(4-ethoxyphenyl)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizine has a molecular weight of 480.59 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8aS)-2-(4-ethoxyphenyl)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-1,2,3,5,6,8a-hexahydroindolizine is sourced from PubChem (CID 139985676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).