(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide

C23H17F4N5O3S — CID 126668798

IUPAC(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-n1ccnn1
InChIInChI=1S/C23H17F4N5O3S/c24-21-2-1-3-22(29-21)30-36(33,34)15-5-7-18-16(8-11-35-20(18)13-15)17-6-4-14(23(25,26)27)12-19(17)32-10-9-28-31-32/h1-7,9-10,12-13,16H,8,11H2,(H,29,30)/t16-/m1/s1
InChIKeyJKJIATXPNOQKCJ-MRXNPFEDSA-N
MW519.48 g/mol
LogP4.54
Rot. Bonds5

About (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668798) has the molecular formula C23H17F4N5O3S and a molecular weight of 519.48 g/mol. Its IUPAC name is (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126668798
Molecular FormulaC23H17F4N5O3S
Molecular Weight519.48 g/mol
Exact Mass519.10
IUPAC Name(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-n1ccnn1
InChIInChI=1S/C23H17F4N5O3S/c24-21-2-1-3-22(29-21)30-36(33,34)15-5-7-18-16(8-11-35-20(18)13-15)17-6-4-14(23(25,26)27)12-19(17)32-10-9-28-31-32/h1-7,9-10,12-13,16H,8,11H2,(H,29,30)/t16-/m1/s1
InChIKeyJKJIATXPNOQKCJ-MRXNPFEDSA-N
XLogP4.54
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US10239869, Example 2
CID 126650125
US10239869, Example 4
CID 126668685
US10239869, Example 123
CID 135193621
(4R)-N-(1,3-thiazol-2-yl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 156017132
US10239869, Example 206
CID 126668526
US10239869, Example 6
CID 126668688
US10239869, Example 12
CID 126668881
US10239869, Example 56
CID 126668959
US10239869, Example 58
CID 126668960
US10239869, Example 235
CID 135193629
US10239869, Example 52
CID 135196579
(4S)-N-(1,3-thiazol-2-yl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 156016996

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668798) is (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-n1ccnn1.
What is the InChIKey of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is JKJIATXPNOQKCJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H17F4N5O3S/c24-21-2-1-3-22(29-21)30-36(33,34)15-5-7-18-16(8-11-35-20(18)13-15)17-6-4-14(23(25,26)27)12-19(17)32-10-9-28-31-32/h1-7,9-10,12-13,16H,8,11H2,(H,29,30)/t16-/m1/s1.
What are the key properties of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 519.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).