NNPLBHKYONPWIU-UHFFFAOYSA-N

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

C₂₅H₂₂F₂N₄O₃S — CID 155730283

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

IUPAC2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione

SMILESCC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2cc(C3=CCSCC3)ccc21

InChIInChI=1S/C25H22F2N4O3S/c1-25(2)19-6-4-15(14-7-9-35-10-8-14)11-18(19)23(32)31(24(25)33)13-17-5-3-16(12-28-17)21-29-30-22(34-21)20(26)27/h3-7,11-12,20H,8-10,13H2,1-2H3

InChIKeyNNPLBHKYONPWIU-UHFFFAOYSA-N

MW496.54 g/mol

LogP5.05

Rot. Bonds5

About NNPLBHKYONPWIU-UHFFFAOYSA-N

NNPLBHKYONPWIU-UHFFFAOYSA-N (PubChem CID 155730283) has the molecular formula C₂₅H₂₂F₂N₄O₃S and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

Compound Name	NNPLBHKYONPWIU-UHFFFAOYSA-N
PubChem CID	155730283
Molecular Formula	C₂₅H₂₂F₂N₄O₃S
Molecular Weight	496.54 g/mol
Exact Mass	496.14
IUPAC Name	2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione
SMILES	CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2cc(C3=CCSCC3)ccc21
InChI	InChI=1S/C25H22F2N4O3S/c1-25(2)19-6-4-15(14-7-9-35-10-8-14)11-18(19)23(32)31(24(25)33)13-17-5-3-16(12-28-17)21-29-30-22(34-21)20(26)27/h3-7,11-12,20H,8-10,13H2,1-2H3
InChIKey	NNPLBHKYONPWIU-UHFFFAOYSA-N
XLogP	5.05
TPSA	89.19 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of NNPLBHKYONPWIU-UHFFFAOYSA-N (CID 155730283) is 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione.

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

The canonical SMILES for NNPLBHKYONPWIU-UHFFFAOYSA-N is CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2cc(C3=CCSCC3)ccc21.

What is the InChIKey of NNPLBHKYONPWIU-UHFFFAOYSA-N?

The InChIKey is NNPLBHKYONPWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3S/c1-25(2)19-6-4-15(14-7-9-35-10-8-14)11-18(19)23(32)31(24(25)33)13-17-5-3-16(12-28-17)21-29-30-22(34-21)20(26)27/h3-7,11-12,20H,8-10,13H2,1-2H3.

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

NNPLBHKYONPWIU-UHFFFAOYSA-N has a molecular weight of 496.54 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for NNPLBHKYONPWIU-UHFFFAOYSA-N is sourced from PubChem (CID 155730283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155730283 — identifiers, structure, computed properties (public domain)

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