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

C31H31FN4O — CID 139985677

IUPAC(2S,8aS)-7-[3-(4-fluorophenyl)-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)cc5)c4-c4ccncc4)CCN3C2)cc1
InChIInChI=1S/C31H31FN4O/c1-2-17-37-28-9-5-21(6-10-28)25-19-27-18-24(13-16-36(27)20-25)31-29(22-11-14-33-15-12-22)30(34-35-31)23-3-7-26(32)8-4-23/h3-12,14-15,18,25,27H,2,13,16-17,19-20H2,1H3,(H,34,35)/t25-,27-/m1/s1
InChIKeyYWCRVVPIEJRCOA-XNMGPUDCSA-N
MW494.61 g/mol
LogP6.71
Rot. Bonds7

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

(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine (PubChem CID 139985677) has the molecular formula C31H31FN4O and a molecular weight of 494.61 g/mol. Its IUPAC name is (2S,8aS)-7-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine
PubChem CID139985677
Molecular FormulaC31H31FN4O
Molecular Weight494.61 g/mol
Exact Mass494.25
IUPAC Name(2S,8aS)-7-[3-(4-fluorophenyl)-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)cc5)c4-c4ccncc4)CCN3C2)cc1
InChIInChI=1S/C31H31FN4O/c1-2-17-37-28-9-5-21(6-10-28)25-19-27-18-24(13-16-36(27)20-25)31-29(22-11-14-33-15-12-22)30(34-35-31)23-3-7-26(32)8-4-23/h3-12,14-15,18,25,27H,2,13,16-17,19-20H2,1H3,(H,34,35)/t25-,27-/m1/s1
InChIKeyYWCRVVPIEJRCOA-XNMGPUDCSA-N
XLogP6.71
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-((4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy)methyl)quinoline
CID 11610553
2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline
CID 44141871
2-[4-methoxyphenyl]-4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridine
CID 9901964
4-(2-(4-(4-(3-(Pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)phenoxy)ethyl)morpholine
CID 11604319
5-{5-[(2S)-2-amino-3-(5-fluoro-2-methylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731499
5-{5-[(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731501
5-{5-[(2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731505
5-{5-[(2S)-2-amino-3-(4-fluoro-2-methylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731662
5-{5-[(2S)-2-amino-3-(3-fluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731988
5-{5-[(2S)-2-amino-3-(2,4-difluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731989
5-{5-[(2S)-2-amino-3-(2,4,6-trifluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731990
5-{5-[(2S)-2-amino-3-(2,3-difluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16732881

Frequently Asked Questions

What is the IUPAC name of (2S,8aS)-7-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine (CID 139985677) is (2S,8aS)-7-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)cc5)c4-c4ccncc4)CCN3C2)cc1.
What is the InChIKey of (2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine?
The InChIKey is YWCRVVPIEJRCOA-XNMGPUDCSA-N. The full InChI is InChI=1S/C31H31FN4O/c1-2-17-37-28-9-5-21(6-10-28)25-19-27-18-24(13-16-36(27)20-25)31-29(22-11-14-33-15-12-22)30(34-35-31)23-3-7-26(32)8-4-23/h3-12,14-15,18,25,27H,2,13,16-17,19-20H2,1H3,(H,34,35)/t25-,27-/m1/s1.
What are the key properties of (2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine?
(2S,8aS)-7-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine has a molecular weight of 494.61 g/mol, XLogP of 6.71, 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-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-(4-propoxyphenyl)-1,2,3,5,6,8a-hexahydroindolizine is sourced from PubChem (CID 139985677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).