5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole

C25H26FN5 — CID 92617306

IUPAC5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole
SMILESCc1cc(-c2cncnc2)cc(C2CCN(Cc3c(C)[nH]c4ccc(F)cc34)CC2)n1
InChIInChI=1S/C25H26FN5/c1-16-9-19(20-12-27-15-28-13-20)10-25(29-16)18-5-7-31(8-6-18)14-23-17(2)30-24-4-3-21(26)11-22(23)24/h3-4,9-13,15,18,30H,5-8,14H2,1-2H3
InChIKeyVPEQLDRGDLYUQS-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.16
Rot. Bonds4

About 5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole

5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole (PubChem CID 92617306) has the molecular formula C25H26FN5 and a molecular weight of 415.52 g/mol. Its IUPAC name is 5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole
PubChem CID92617306
Molecular FormulaC25H26FN5
Molecular Weight415.52 g/mol
Exact Mass415.22
IUPAC Name5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole
SMILESCc1cc(-c2cncnc2)cc(C2CCN(Cc3c(C)[nH]c4ccc(F)cc34)CC2)n1
InChIInChI=1S/C25H26FN5/c1-16-9-19(20-12-27-15-28-13-20)10-25(29-16)18-5-7-31(8-6-18)14-23-17(2)30-24-4-3-21(26)11-22(23)24/h3-4,9-13,15,18,30H,5-8,14H2,1-2H3
InChIKeyVPEQLDRGDLYUQS-UHFFFAOYSA-N
XLogP5.16
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole?
The IUPAC name of 5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole (CID 92617306) is 5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole?
The canonical SMILES for 5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole is Cc1cc(-c2cncnc2)cc(C2CCN(Cc3c(C)[nH]c4ccc(F)cc34)CC2)n1.
What is the InChIKey of 5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole?
The InChIKey is VPEQLDRGDLYUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5/c1-16-9-19(20-12-27-15-28-13-20)10-25(29-16)18-5-7-31(8-6-18)14-23-17(2)30-24-4-3-21(26)11-22(23)24/h3-4,9-13,15,18,30H,5-8,14H2,1-2H3.
What are the key properties of 5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole?
5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole has a molecular weight of 415.52 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-3-[[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 92617306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).