IRWSLAXPNKLGLH-UHFFFAOYSA-N

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

C₂₁H₁₆F₂N₈O₃ — CID 135186613

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

IUPACN-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

SMILESN#CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCO3)n1

InChIInChI=1S/C21H16F2N8O3/c22-21(23)34-16-9-14-17(33-7-4-25-14)8-12(16)18-15(11-30(29-18)6-2-24)28-20(32)13-10-27-31-5-1-3-26-19(13)31/h1,3,5,8-11,21,25H,4,6-7H2,(H,28,32)

InChIKeyIRWSLAXPNKLGLH-UHFFFAOYSA-N

MW466.41 g/mol

LogP2.77

Rot. Bonds6

About IRWSLAXPNKLGLH-UHFFFAOYSA-N

IRWSLAXPNKLGLH-UHFFFAOYSA-N (PubChem CID 135186613) has the molecular formula C₂₁H₁₆F₂N₈O₃ and a molecular weight of 466.41 g/mol. Its IUPAC name is N-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name	IRWSLAXPNKLGLH-UHFFFAOYSA-N
PubChem CID	135186613
Molecular Formula	C₂₁H₁₆F₂N₈O₃
Molecular Weight	466.41 g/mol
Exact Mass	466.13
IUPAC Name	N-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	N#CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCO3)n1
InChI	InChI=1S/C21H16F2N8O3/c22-21(23)34-16-9-14-17(33-7-4-25-14)8-12(16)18-15(11-30(29-18)6-2-24)28-20(32)13-10-27-31-5-1-3-26-19(13)31/h1,3,5,8-11,21,25H,4,6-7H2,(H,28,32)
InChIKey	IRWSLAXPNKLGLH-UHFFFAOYSA-N
XLogP	2.77
TPSA	131.39 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.41
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of IRWSLAXPNKLGLH-UHFFFAOYSA-N (CID 135186613) is N-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for IRWSLAXPNKLGLH-UHFFFAOYSA-N is N#CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCO3)n1.

What is the InChIKey of IRWSLAXPNKLGLH-UHFFFAOYSA-N?

The InChIKey is IRWSLAXPNKLGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N8O3/c22-21(23)34-16-9-14-17(33-7-4-25-14)8-12(16)18-15(11-30(29-18)6-2-24)28-20(32)13-10-27-31-5-1-3-26-19(13)31/h1,3,5,8-11,21,25H,4,6-7H2,(H,28,32).

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

IRWSLAXPNKLGLH-UHFFFAOYSA-N has a molecular weight of 466.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for IRWSLAXPNKLGLH-UHFFFAOYSA-N is sourced from PubChem (CID 135186613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 135186613 — identifiers, structure, computed properties (public domain)

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