RUNLWGPUZXLMOX-KPNPHKMBSA-N

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

C₂₇H₂₂F₃N₇O₃ — CID 138515042

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

IUPAC3-[[5-[3-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2N[C@@H]2CC[C@@H]2O)o1

InChIInChI=1S/C27H22F3N7O3/c28-27(29,30)15-12-19(32-18-10-11-20(18)38)22(31-13-15)25-36-37-26(40-25)35-23-24(39)33-17-9-5-4-8-16(17)21(34-23)14-6-2-1-3-7-14/h1-9,12-13,18,20,23,32,38H,10-11H2,(H,33,39)(H,35,37)/t18-,20+,23?/m1/s1

InChIKeyRUNLWGPUZXLMOX-KPNPHKMBSA-N

MW549.51 g/mol

LogP4.31

Rot. Bonds6

About RUNLWGPUZXLMOX-KPNPHKMBSA-N

RUNLWGPUZXLMOX-KPNPHKMBSA-N (PubChem CID 138515042) has the molecular formula C₂₇H₂₂F₃N₇O₃ and a molecular weight of 549.51 g/mol. Its IUPAC name is 3-[[5-[3-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name	RUNLWGPUZXLMOX-KPNPHKMBSA-N
PubChem CID	138515042
Molecular Formula	C₂₇H₂₂F₃N₇O₃
Molecular Weight	549.51 g/mol
Exact Mass	549.17
IUPAC Name	3-[[5-[3-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILES	O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2N[C@@H]2CC[C@@H]2O)o1
InChI	InChI=1S/C27H22F3N7O3/c28-27(29,30)15-12-19(32-18-10-11-20(18)38)22(31-13-15)25-36-37-26(40-25)35-23-24(39)33-17-9-5-4-8-16(17)21(34-23)14-6-2-1-3-7-14/h1-9,12-13,18,20,23,32,38H,10-11H2,(H,33,39)(H,35,37)/t18-,20+,23?/m1/s1
InChIKey	RUNLWGPUZXLMOX-KPNPHKMBSA-N
XLogP	4.31
TPSA	137.56 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of RUNLWGPUZXLMOX-KPNPHKMBSA-N?

The IUPAC name of RUNLWGPUZXLMOX-KPNPHKMBSA-N (CID 138515042) is 3-[[5-[3-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for RUNLWGPUZXLMOX-KPNPHKMBSA-N?

The canonical SMILES for RUNLWGPUZXLMOX-KPNPHKMBSA-N is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2N[C@@H]2CC[C@@H]2O)o1.

What is the InChIKey of RUNLWGPUZXLMOX-KPNPHKMBSA-N?

The InChIKey is RUNLWGPUZXLMOX-KPNPHKMBSA-N. The full InChI is InChI=1S/C27H22F3N7O3/c28-27(29,30)15-12-19(32-18-10-11-20(18)38)22(31-13-15)25-36-37-26(40-25)35-23-24(39)33-17-9-5-4-8-16(17)21(34-23)14-6-2-1-3-7-14/h1-9,12-13,18,20,23,32,38H,10-11H2,(H,33,39)(H,35,37)/t18-,20+,23?/m1/s1.

What are the key properties of RUNLWGPUZXLMOX-KPNPHKMBSA-N?

RUNLWGPUZXLMOX-KPNPHKMBSA-N has a molecular weight of 549.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for RUNLWGPUZXLMOX-KPNPHKMBSA-N is sourced from PubChem (CID 138515042), 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 138515042 — identifiers, structure, computed properties (public domain)

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