1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea

C27H21Br2F4N5O2S — CID 122647307

IUPAC1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea
SMILESO=C(N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br)NS(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br
InChIInChI=1S/C27H21Br2F4N5O2S/c28-21-3-1-5-34-25(21)23(11-15-7-17(30)13-18(31)8-15)36-27(39)38-41(40)37-24(26-22(29)4-2-6-35-26)12-16-9-19(32)14-20(33)10-16/h1-10,13-14,23-24,37H,11-12H2,(H2,36,38,39)/t23-,24-,41?/m0/s1
InChIKeyAJPNZDHQZVPXLU-FDFFWGLQSA-N
MW715.37 g/mol
LogP6.29
Rot. Bonds10

About 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea

1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea (PubChem CID 122647307) has the molecular formula C27H21Br2F4N5O2S and a molecular weight of 715.37 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea
PubChem CID122647307
Molecular FormulaC27H21Br2F4N5O2S
Molecular Weight715.37 g/mol
Exact Mass712.97
IUPAC Name1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea
SMILESO=C(N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br)NS(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br
InChIInChI=1S/C27H21Br2F4N5O2S/c28-21-3-1-5-34-25(21)23(11-15-7-17(30)13-18(31)8-15)36-27(39)38-41(40)37-24(26-22(29)4-2-6-35-26)12-16-9-19(32)14-20(33)10-16/h1-10,13-14,23-24,37H,11-12H2,(H2,36,38,39)/t23-,24-,41?/m0/s1
InChIKeyAJPNZDHQZVPXLU-FDFFWGLQSA-N
XLogP6.29
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.37
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea?
The IUPAC name of 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea (CID 122647307) is 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea?
The canonical SMILES for 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea is O=C(N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br)NS(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br.
What is the InChIKey of 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea?
The InChIKey is AJPNZDHQZVPXLU-FDFFWGLQSA-N. The full InChI is InChI=1S/C27H21Br2F4N5O2S/c28-21-3-1-5-34-25(21)23(11-15-7-17(30)13-18(31)8-15)36-27(39)38-41(40)37-24(26-22(29)4-2-6-35-26)12-16-9-19(32)14-20(33)10-16/h1-10,13-14,23-24,37H,11-12H2,(H2,36,38,39)/t23-,24-,41?/m0/s1.
What are the key properties of 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea?
1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea has a molecular weight of 715.37 g/mol, XLogP of 6.29, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea is sourced from PubChem (CID 122647307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).