Alpelisib

Name: Alpelisib — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₉H₂₂F₃N₅O₂S — CID 56649450

💊View drug profile → alpelisib

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(2S)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

SMILESCc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1

InChIInChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1

InChIKeySTUWGJZDJHPWGZ-LBPRGKRZSA-N

MW441.48 g/mol

LogP3.84

Rot. Bonds4

About Alpelisib

Alpelisib (PubChem CID 56649450) has the molecular formula C₁₉H₂₂F₃N₅O₂S and a molecular weight of 441.48 g/mol. Its IUPAC name is (2S)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name	Alpelisib
PubChem CID	56649450
Molecular Formula	C₁₉H₂₂F₃N₅O₂S
Molecular Weight	441.48 g/mol
Exact Mass	441.14
IUPAC Name	(2S)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILES	Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChI	InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
InChIKey	STUWGJZDJHPWGZ-LBPRGKRZSA-N
XLogP	3.84
TPSA	101.21 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Alpelisib?

The IUPAC name of Alpelisib (CID 56649450) is (2S)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for Alpelisib?

The canonical SMILES for Alpelisib is Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1.

What is the InChIKey of Alpelisib?

The InChIKey is STUWGJZDJHPWGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1.

What are the key properties of Alpelisib?

Alpelisib has a molecular weight of 441.48 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Alpelisib is sourced from PubChem (CID 56649450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: A · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 56649450 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 5328 — approved-drug record (CC BY-SA 4.0)

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