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

C31H30F2N4O — CID 139985675

IUPAC(2S,8aS)-7-[3-(3,4-difluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine
SMILESCCCOc1ccc([C@@H]2C[C@H]3C=C(c4[nH]nc(-c5ccc(F)c(F)c5)c4-c4ccncc4)CCN3C2)cc1
InChIInChI=1S/C31H30F2N4O/c1-2-15-38-26-6-3-20(4-7-26)24-17-25-16-23(11-14-37(25)19-24)31-29(21-9-12-34-13-10-21)30(35-36-31)22-5-8-27(32)28(33)18-22/h3-10,12-13,16,18,24-25H,2,11,14-15,17,19H2,1H3,(H,35,36)/t24-,25-/m1/s1
InChIKeyNDYZCKGJGNUPEI-JWQCQUIFSA-N
MW512.60 g/mol
LogP6.85
Rot. Bonds7

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

(2S,8aS)-7-[3-(3,4-difluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine (PubChem CID 139985675) has the molecular formula C31H30F2N4O and a molecular weight of 512.60 g/mol. Its IUPAC name is (2S,8aS)-7-[3-(3,4-difluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine.

Molecular Properties

Compound Name(2S,8aS)-7-[3-(3,4-difluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine
PubChem CID139985675
Molecular FormulaC31H30F2N4O
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Name(2S,8aS)-7-[3-(3,4-difluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine
SMILESCCCOc1ccc([C@@H]2C[C@H]3C=C(c4[nH]nc(-c5ccc(F)c(F)c5)c4-c4ccncc4)CCN3C2)cc1
InChIInChI=1S/C31H30F2N4O/c1-2-15-38-26-6-3-20(4-7-26)24-17-25-16-23(11-14-37(25)19-24)31-29(21-9-12-34-13-10-21)30(35-36-31)22-5-8-27(32)28(33)18-22/h3-10,12-13,16,18,24-25H,2,11,14-15,17,19H2,1H3,(H,35,36)/t24-,25-/m1/s1
InChIKeyNDYZCKGJGNUPEI-JWQCQUIFSA-N
XLogP6.85
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S,8aS)-7-[3-(3,4-difluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine?
The IUPAC name of (2S,8aS)-7-[3-(3,4-difluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine (CID 139985675) is (2S,8aS)-7-[3-(3,4-difluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine.
What is the SMILES notation for (2S,8aS)-7-[3-(3,4-difluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine?
The canonical SMILES for (2S,8aS)-7-[3-(3,4-difluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine is CCCOc1ccc([C@@H]2C[C@H]3C=C(c4[nH]nc(-c5ccc(F)c(F)c5)c4-c4ccncc4)CCN3C2)cc1.
What is the InChIKey of (2S,8aS)-7-[3-(3,4-difluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine?
The InChIKey is NDYZCKGJGNUPEI-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H30F2N4O/c1-2-15-38-26-6-3-20(4-7-26)24-17-25-16-23(11-14-37(25)19-24)31-29(21-9-12-34-13-10-21)30(35-36-31)22-5-8-27(32)28(33)18-22/h3-10,12-13,16,18,24-25H,2,11,14-15,17,19H2,1H3,(H,35,36)/t24-,25-/m1/s1.
What are the key properties of (2S,8aS)-7-[3-(3,4-difluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine?
(2S,8aS)-7-[3-(3,4-difluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine has a molecular weight of 512.60 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8aS)-7-[3-(3,4-difluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine is sourced from PubChem (CID 139985675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).