7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine

C29H27FN4 — CID 10138814

IUPAC7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1C1=CC2CC(c3ccccc3)CN2CC1
InChIInChI=1S/C29H27FN4/c1-33-29(23-13-16-34-19-24(18-26(34)17-23)20-5-3-2-4-6-20)27(21-11-14-31-15-12-21)28(32-33)22-7-9-25(30)10-8-22/h2-12,14-15,17,24,26H,13,16,18-19H2,1H3
InChIKeyXGRTWPLSNVBSDS-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.93
Rot. Bonds4

About 7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine

7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine (PubChem CID 10138814) has the molecular formula C29H27FN4 and a molecular weight of 450.56 g/mol. Its IUPAC name is 7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine.

Molecular Properties

Compound Name7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine
PubChem CID10138814
Molecular FormulaC29H27FN4
Molecular Weight450.56 g/mol
Exact Mass450.22
IUPAC Name7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1C1=CC2CC(c3ccccc3)CN2CC1
InChIInChI=1S/C29H27FN4/c1-33-29(23-13-16-34-19-24(18-26(34)17-23)20-5-3-2-4-6-20)27(21-11-14-31-15-12-21)28(32-33)22-7-9-25(30)10-8-22/h2-12,14-15,17,24,26H,13,16,18-19H2,1H3
InChIKeyXGRTWPLSNVBSDS-UHFFFAOYSA-N
XLogP5.93
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine?
The IUPAC name of 7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine (CID 10138814) is 7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine.
What is the SMILES notation for 7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine?
The canonical SMILES for 7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine is Cn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1C1=CC2CC(c3ccccc3)CN2CC1.
What is the InChIKey of 7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine?
The InChIKey is XGRTWPLSNVBSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4/c1-33-29(23-13-16-34-19-24(18-26(34)17-23)20-5-3-2-4-6-20)27(21-11-14-31-15-12-21)28(32-33)22-7-9-25(30)10-8-22/h2-12,14-15,17,24,26H,13,16,18-19H2,1H3.
What are the key properties of 7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine?
7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine has a molecular weight of 450.56 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenyl-1,2,3,5,6,8a-hexahydroindolizine is sourced from PubChem (CID 10138814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).