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

C50H42F6N8O6S2 — CID 159768152

IUPAC2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Cc3ncccn3)ccc21.Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Cc3ncccn3)ccc21
InChIInChI=1S/2C25H21F3N4O3S/c2*1-32-22(7-11-31-32)21-13-16(25(26,27)28)3-5-18(21)19-8-12-35-23-14-17(4-6-20(19)23)36(33,34)15-24-29-9-2-10-30-24/h2*2-7,9-11,13-14,19H,8,12,15H2,1H3/t2*19-/m10/s1
InChIKeyNFTPKAVDLJMERV-OYPHMNEHSA-N
MW1029.06 g/mol
LogP9.57
Rot. Bonds10

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

2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine (PubChem CID 159768152) has the molecular formula C50H42F6N8O6S2 and a molecular weight of 1029.06 g/mol. Its IUPAC name is 2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine.

Molecular Properties

Compound Name2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine
PubChem CID159768152
Molecular FormulaC50H42F6N8O6S2
Molecular Weight1029.06 g/mol
Exact Mass1028.26
IUPAC Name2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Cc3ncccn3)ccc21.Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Cc3ncccn3)ccc21
InChIInChI=1S/2C25H21F3N4O3S/c2*1-32-22(7-11-31-32)21-13-16(25(26,27)28)3-5-18(21)19-8-12-35-23-14-17(4-6-20(19)23)36(33,34)15-24-29-9-2-10-30-24/h2*2-7,9-11,13-14,19H,8,12,15H2,1H3/t2*19-/m10/s1
InChIKeyNFTPKAVDLJMERV-OYPHMNEHSA-N
XLogP9.57
TPSA173.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.06
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

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Related Compounds

US10239869, Example 8
CID 126668464
US10239869, Example 16
CID 126668795
US10239869, Example 10
CID 126668879
US10239869, Example 18
CID 126668598
US10239869, Example 9
CID 126650163
US10239869, Example 7
CID 126650356
US10239869, Example 15
CID 126649832
US10239869, Example 17
CID 126650243
US10239869, Example 29
CID 126650586
US10239869, Example 30
CID 135193611
5-fluoro-N-[[(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
CID 126668463
5-fluoro-N-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
CID 126668465

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?
The IUPAC name of 2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine (CID 159768152) is 2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine.
What is the SMILES notation for 2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?
The canonical SMILES for 2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine is Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Cc3ncccn3)ccc21.Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Cc3ncccn3)ccc21.
What is the InChIKey of 2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?
The InChIKey is NFTPKAVDLJMERV-OYPHMNEHSA-N. The full InChI is InChI=1S/2C25H21F3N4O3S/c2*1-32-22(7-11-31-32)21-13-16(25(26,27)28)3-5-18(21)19-8-12-35-23-14-17(4-6-20(19)23)36(33,34)15-24-29-9-2-10-30-24/h2*2-7,9-11,13-14,19H,8,12,15H2,1H3/t2*19-/m10/s1.
What are the key properties of 2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?
2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine has a molecular weight of 1029.06 g/mol, XLogP of 9.57, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine is sourced from PubChem (CID 159768152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).