[2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone

C25H28FN5O2 — CID 110084751

IUPAC[2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nc(C2CCCN(C(=O)c3[nH]c4ccc(F)cc4c3C)C2)ncc1C(=O)N1CCCC1
InChIInChI=1S/C25H28FN5O2/c1-15-19-12-18(26)7-8-21(19)29-22(15)25(33)31-11-5-6-17(14-31)23-27-13-20(16(2)28-23)24(32)30-9-3-4-10-30/h7-8,12-13,17,29H,3-6,9-11,14H2,1-2H3
InChIKeyWNKPOZUUCVUQLE-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.97
Rot. Bonds3

About [2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone

[2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 110084751) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is [2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID110084751
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name[2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nc(C2CCCN(C(=O)c3[nH]c4ccc(F)cc4c3C)C2)ncc1C(=O)N1CCCC1
InChIInChI=1S/C25H28FN5O2/c1-15-19-12-18(26)7-8-21(19)29-22(15)25(33)31-11-5-6-17(14-31)23-27-13-20(16(2)28-23)24(32)30-9-3-4-10-30/h7-8,12-13,17,29H,3-6,9-11,14H2,1-2H3
InChIKeyWNKPOZUUCVUQLE-UHFFFAOYSA-N
XLogP3.97
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.97
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 [2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone (CID 110084751) is [2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone is Cc1nc(C2CCCN(C(=O)c3[nH]c4ccc(F)cc4c3C)C2)ncc1C(=O)N1CCCC1.
What is the InChIKey of [2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WNKPOZUUCVUQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-15-19-12-18(26)7-8-21(19)29-22(15)25(33)31-11-5-6-17(14-31)23-27-13-20(16(2)28-23)24(32)30-9-3-4-10-30/h7-8,12-13,17,29H,3-6,9-11,14H2,1-2H3.
What are the key properties of [2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
[2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 449.53 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 110084751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).