CNMJBSMJYLQIAA-UHFFFAOYSA-N

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

C₂₁H₁₈F₃N₅O — CID 59540599

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

IUPAC2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(-c4cc(C(F)(F)F)[nH]n4)c3)nc12

InChIInChI=1S/C21H18F3N5O/c1-20(2,3)18(30)13-9-25-19-17(13)27-15(10-26-19)12-6-4-5-11(7-12)14-8-16(29-28-14)21(22,23)24/h4-10H,1-3H3,(H,25,26)(H,28,29)

InChIKeyCNMJBSMJYLQIAA-UHFFFAOYSA-N

MW413.40 g/mol

LogP5.26

Rot. Bonds3

About CNMJBSMJYLQIAA-UHFFFAOYSA-N

CNMJBSMJYLQIAA-UHFFFAOYSA-N (PubChem CID 59540599) has the molecular formula C₂₁H₁₈F₃N₅O and a molecular weight of 413.40 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name	CNMJBSMJYLQIAA-UHFFFAOYSA-N
PubChem CID	59540599
Molecular Formula	C₂₁H₁₈F₃N₅O
Molecular Weight	413.40 g/mol
Exact Mass	413.15
IUPAC Name	2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILES	CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(-c4cc(C(F)(F)F)[nH]n4)c3)nc12
InChI	InChI=1S/C21H18F3N5O/c1-20(2,3)18(30)13-9-25-19-17(13)27-15(10-26-19)12-6-4-5-11(7-12)14-8-16(29-28-14)21(22,23)24/h4-10H,1-3H3,(H,25,26)(H,28,29)
InChIKey	CNMJBSMJYLQIAA-UHFFFAOYSA-N
XLogP	5.26
TPSA	87.32 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.40
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of CNMJBSMJYLQIAA-UHFFFAOYSA-N (CID 59540599) is 2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

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

The canonical SMILES for CNMJBSMJYLQIAA-UHFFFAOYSA-N is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(-c4cc(C(F)(F)F)[nH]n4)c3)nc12.

What is the InChIKey of CNMJBSMJYLQIAA-UHFFFAOYSA-N?

The InChIKey is CNMJBSMJYLQIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-20(2,3)18(30)13-9-25-19-17(13)27-15(10-26-19)12-6-4-5-11(7-12)14-8-16(29-28-14)21(22,23)24/h4-10H,1-3H3,(H,25,26)(H,28,29).

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

CNMJBSMJYLQIAA-UHFFFAOYSA-N has a molecular weight of 413.40 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CNMJBSMJYLQIAA-UHFFFAOYSA-N is sourced from PubChem (CID 59540599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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

Sources

PubChem CID 59540599 — identifiers, structure, computed properties (public domain)

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