IKELBCHAFYGXPH-UHFFFAOYSA-N

Name: IKELBCHAFYGXPH-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₃H₂₄F₂N₆O — CID 118059785

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

IUPAC5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine

SMILESCc1noc(C)c1-c1cnc2c(-c3cnc(N)nc3)cn(CC3CCC(F)(F)CC3)c2c1

InChIInChI=1S/C23H24F2N6O/c1-13-20(14(2)32-30-13)16-7-19-21(27-8-16)18(17-9-28-22(26)29-10-17)12-31(19)11-15-3-5-23(24,25)6-4-15/h7-10,12,15H,3-6,11H2,1-2H3,(H2,26,28,29)

InChIKeyIKELBCHAFYGXPH-UHFFFAOYSA-N

MW438.48 g/mol

LogP5.17

Rot. Bonds4

About IKELBCHAFYGXPH-UHFFFAOYSA-N

IKELBCHAFYGXPH-UHFFFAOYSA-N (PubChem CID 118059785) has the molecular formula C₂₃H₂₄F₂N₆O and a molecular weight of 438.48 g/mol. Its IUPAC name is 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name	IKELBCHAFYGXPH-UHFFFAOYSA-N
PubChem CID	118059785
Molecular Formula	C₂₃H₂₄F₂N₆O
Molecular Weight	438.48 g/mol
Exact Mass	438.20
IUPAC Name	5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine
SMILES	Cc1noc(C)c1-c1cnc2c(-c3cnc(N)nc3)cn(CC3CCC(F)(F)CC3)c2c1
InChI	InChI=1S/C23H24F2N6O/c1-13-20(14(2)32-30-13)16-7-19-21(27-8-16)18(17-9-28-22(26)29-10-17)12-31(19)11-15-3-5-23(24,25)6-4-15/h7-10,12,15H,3-6,11H2,1-2H3,(H2,26,28,29)
InChIKey	IKELBCHAFYGXPH-UHFFFAOYSA-N
XLogP	5.17
TPSA	95.65 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of IKELBCHAFYGXPH-UHFFFAOYSA-N?

The IUPAC name of IKELBCHAFYGXPH-UHFFFAOYSA-N (CID 118059785) is 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for IKELBCHAFYGXPH-UHFFFAOYSA-N?

The canonical SMILES for IKELBCHAFYGXPH-UHFFFAOYSA-N is Cc1noc(C)c1-c1cnc2c(-c3cnc(N)nc3)cn(CC3CCC(F)(F)CC3)c2c1.

What is the InChIKey of IKELBCHAFYGXPH-UHFFFAOYSA-N?

The InChIKey is IKELBCHAFYGXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O/c1-13-20(14(2)32-30-13)16-7-19-21(27-8-16)18(17-9-28-22(26)29-10-17)12-31(19)11-15-3-5-23(24,25)6-4-15/h7-10,12,15H,3-6,11H2,1-2H3,(H2,26,28,29).

What are the key properties of IKELBCHAFYGXPH-UHFFFAOYSA-N?

IKELBCHAFYGXPH-UHFFFAOYSA-N has a molecular weight of 438.48 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for IKELBCHAFYGXPH-UHFFFAOYSA-N is sourced from PubChem (CID 118059785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118059785 — identifiers, structure, computed properties (public domain)

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