(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C25H17F5N4O3S — CID 126668525

IUPAC(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cn1
InChIInChI=1S/C25H17F5N4O3S/c26-15-2-6-22(31-11-15)21-9-14(25(28,29)30)1-4-18(21)19-7-8-37-23-10-17(3-5-20(19)23)38(35,36)34-24-32-12-16(27)13-33-24/h1-6,9-13,19H,7-8H2,(H,32,33,34)/t19-/m1/s1
InChIKeyJWOQCNKFIKAZAI-LJQANCHMSA-N
MW548.49 g/mol
LogP5.55
Rot. Bonds5

About (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668525) has the molecular formula C25H17F5N4O3S and a molecular weight of 548.49 g/mol. Its IUPAC name is (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126668525
Molecular FormulaC25H17F5N4O3S
Molecular Weight548.49 g/mol
Exact Mass548.09
IUPAC Name(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cn1
InChIInChI=1S/C25H17F5N4O3S/c26-15-2-6-22(31-11-15)21-9-14(25(28,29)30)1-4-18(21)19-7-8-37-23-10-17(3-5-20(19)23)38(35,36)34-24-32-12-16(27)13-33-24/h1-6,9-13,19H,7-8H2,(H,32,33,34)/t19-/m1/s1
InChIKeyJWOQCNKFIKAZAI-LJQANCHMSA-N
XLogP5.55
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668525) is (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cn1.
What is the InChIKey of (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is JWOQCNKFIKAZAI-LJQANCHMSA-N. The full InChI is InChI=1S/C25H17F5N4O3S/c26-15-2-6-22(31-11-15)21-9-14(25(28,29)30)1-4-18(21)19-7-8-37-23-10-17(3-5-20(19)23)38(35,36)34-24-32-12-16(27)13-33-24/h1-6,9-13,19H,7-8H2,(H,32,33,34)/t19-/m1/s1.
What are the key properties of (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 548.49 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).