Ubrogepant

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

C₂₉H₂₆F₃N₅O₃ — CID 68748835

💊View drug profile → ubrogepant

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

IUPAC(3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

SMILESC[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F

InChIInChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1

InChIKeyDDOOFTLHJSMHLN-ZQHRPCGSSA-N

MW549.55 g/mol

LogP3.53

Rot. Bonds4

About Ubrogepant

Ubrogepant (PubChem CID 68748835) has the molecular formula C₂₉H₂₆F₃N₅O₃ and a molecular weight of 549.55 g/mol. Its IUPAC name is (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide.

Molecular Properties

Compound Name	Ubrogepant
PubChem CID	68748835
Molecular Formula	C₂₉H₂₆F₃N₅O₃
Molecular Weight	549.55 g/mol
Exact Mass	549.20
IUPAC Name	(3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
SMILES	C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
InChI	InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1
InChIKey	DDOOFTLHJSMHLN-ZQHRPCGSSA-N
XLogP	3.53
TPSA	104.29 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Ubrogepant?

The IUPAC name of Ubrogepant (CID 68748835) is (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide.

What is the SMILES notation for Ubrogepant?

The canonical SMILES for Ubrogepant is C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F.

What is the InChIKey of Ubrogepant?

The InChIKey is DDOOFTLHJSMHLN-ZQHRPCGSSA-N. The full InChI is InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1.

What are the key properties of Ubrogepant?

Ubrogepant has a molecular weight of 549.55 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ubrogepant is sourced from PubChem (CID 68748835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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

Sources

PubChem CID 68748835 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 5361 — approved-drug record (CC BY-SA 4.0)

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