Ivosidenib

C₂₈H₂₂ClF₃N₆O₃ — CID 71657455

About Ivosidenib

Ivosidenib (PubChem CID 71657455) has the molecular formula C₂₈H₂₂ClF₃N₆O₃ and a molecular weight of 582.97 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: Ivosidenib
• PubChem CID: 71657455
• Molecular Formula: C₂₈H₂₂ClF₃N₆O₃
• Molecular Weight: 582.97 g/mol
• Exact Mass: 582.14
• IUPAC Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
• InChI: InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
• InChIKey: WIJZXSAJMHAVGX-DHLKQENFSA-N
• XLogP: 4.32
• TPSA: 119.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.97
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Ivosidenib?

The IUPAC name of Ivosidenib (CID 71657455) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for Ivosidenib?

The canonical SMILES for Ivosidenib is N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.

What is the InChIKey of Ivosidenib?

The InChIKey is WIJZXSAJMHAVGX-DHLKQENFSA-N. The full InChI is InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1.

What are the key properties of Ivosidenib?

Ivosidenib has a molecular weight of 582.97 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ivosidenib is sourced from PubChem (CID 71657455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71657455 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5292 — approved-drug record (CC BY-SA 4.0)

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