Edecesertib

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

C₂₂H₂₂FN₇O₂ — CID 147817927

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

IUPAC4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

SMILESC[C@H](C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O

InChIInChI=1S/C22H22FN7O2/c1-13(8-24)29-17-7-18(19-5-4-15-6-14(9-25)10-28-30(15)19)26-11-16(17)21(31)27-12-20(23)22(2,3)32/h4-7,10-11,13,20,32H,12H2,1-3H3,(H,26,29)(H,27,31)/t13-,20-/m1/s1

InChIKeyHORBHQPSWJRDSV-ZUOKHONESA-N

MW435.46 g/mol

LogP2.43

Rot. Bonds7

About Edecesertib

Edecesertib (PubChem CID 147817927) has the molecular formula C₂₂H₂₂FN₇O₂ and a molecular weight of 435.46 g/mol. Its IUPAC name is 4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name	Edecesertib
PubChem CID	147817927
Molecular Formula	C₂₂H₂₂FN₇O₂
Molecular Weight	435.46 g/mol
Exact Mass	435.18
IUPAC Name	4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILES	C[C@H](C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChI	InChI=1S/C22H22FN7O2/c1-13(8-24)29-17-7-18(19-5-4-15-6-14(9-25)10-28-30(15)19)26-11-16(17)21(31)27-12-20(23)22(2,3)32/h4-7,10-11,13,20,32H,12H2,1-3H3,(H,26,29)(H,27,31)/t13-,20-/m1/s1
InChIKey	HORBHQPSWJRDSV-ZUOKHONESA-N
XLogP	2.43
TPSA	139.13 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Edecesertib?

The IUPAC name of Edecesertib (CID 147817927) is 4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for Edecesertib?

The canonical SMILES for Edecesertib is C[C@H](C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O.

What is the InChIKey of Edecesertib?

The InChIKey is HORBHQPSWJRDSV-ZUOKHONESA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-13(8-24)29-17-7-18(19-5-4-15-6-14(9-25)10-28-30(15)19)26-11-16(17)21(31)27-12-20(23)22(2,3)32/h4-7,10-11,13,20,32H,12H2,1-3H3,(H,26,29)(H,27,31)/t13-,20-/m1/s1.

What are the key properties of Edecesertib?

Edecesertib has a molecular weight of 435.46 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Edecesertib is sourced from PubChem (CID 147817927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 147817927 — identifiers, structure, computed properties (public domain)

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