4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine

C52H38F8N6O6S2 — CID 158267878

IUPAC4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine
SMILESO=S(=O)(Cc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.O=S(=O)(Cc1ccncn1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
InChIInChI=1S/2C26H19F4N3O3S/c2*27-25-6-1-16(13-32-25)23-11-17(26(28,29)30)2-4-20(23)21-8-10-36-24-12-19(3-5-22(21)24)37(34,35)14-18-7-9-31-15-33-18/h2*1-7,9,11-13,15,21H,8,10,14H2/t2*21-/m10/s1
InChIKeyGIRGQNMNKSXAAT-FUAXNEBDSA-N
MW1059.03 g/mol
LogP11.17
Rot. Bonds10

About 4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine

4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine (PubChem CID 158267878) has the molecular formula C52H38F8N6O6S2 and a molecular weight of 1059.03 g/mol. Its IUPAC name is 4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine.

Molecular Properties

Compound Name4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine
PubChem CID158267878
Molecular FormulaC52H38F8N6O6S2
Molecular Weight1059.03 g/mol
Exact Mass1058.22
IUPAC Name4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine
SMILESO=S(=O)(Cc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.O=S(=O)(Cc1ccncn1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
InChIInChI=1S/2C26H19F4N3O3S/c2*27-25-6-1-16(13-32-25)23-11-17(26(28,29)30)2-4-20(23)21-8-10-36-24-12-19(3-5-22(21)24)37(34,35)14-18-7-9-31-15-33-18/h2*1-7,9,11-13,15,21H,8,10,14H2/t2*21-/m10/s1
InChIKeyGIRGQNMNKSXAAT-FUAXNEBDSA-N
XLogP11.17
TPSA164.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.03
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine with MolForge

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Related Compounds

US10239869, Example 202
CID 126649766
US10239869, Example 196
CID 126668525
US10239869, Example 40
CID 126668889
US10239869, Example 194
CID 135193625
US10239869, Example 203
CID 126650543
US10239869, Example 36
CID 126668696
US10239869, Example 204
CID 126668725
US10239869, Example 234
CID 126668734
US10239869, Example 198
CID 126668927
US10239869, Example 38
CID 135196618
US10239869, Example 201
CID 126649802
US10239869, Example 193
CID 126649826

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?
The IUPAC name of 4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine (CID 158267878) is 4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine.
What is the SMILES notation for 4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?
The canonical SMILES for 4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine is O=S(=O)(Cc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.O=S(=O)(Cc1ccncn1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.
What is the InChIKey of 4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?
The InChIKey is GIRGQNMNKSXAAT-FUAXNEBDSA-N. The full InChI is InChI=1S/2C26H19F4N3O3S/c2*27-25-6-1-16(13-32-25)23-11-17(26(28,29)30)2-4-20(23)21-8-10-36-24-12-19(3-5-22(21)24)37(34,35)14-18-7-9-31-15-33-18/h2*1-7,9,11-13,15,21H,8,10,14H2/t2*21-/m10/s1.
What are the key properties of 4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?
4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine has a molecular weight of 1059.03 g/mol, XLogP of 11.17, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;4-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine is sourced from PubChem (CID 158267878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).