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

C27H21F4N3O3S — CID 126668526

IUPAC(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)cn1
InChIInChI=1S/C27H21F4N3O3S/c1-16-5-6-17(15-32-16)23-13-18(27(29,30)31)7-9-20(23)21-11-12-37-24-14-19(8-10-22(21)24)38(35,36)34-26-4-2-3-25(28)33-26/h2-10,13-15,21H,11-12H2,1H3,(H,33,34)/t21-/m1/s1
InChIKeyBCWBNSSZRLWCHD-OAQYLSRUSA-N
MW543.54 g/mol
LogP6.33
Rot. Bonds5

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

(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668526) has the molecular formula C27H21F4N3O3S and a molecular weight of 543.54 g/mol. Its IUPAC name is (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126668526
Molecular FormulaC27H21F4N3O3S
Molecular Weight543.54 g/mol
Exact Mass543.12
IUPAC Name(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)cn1
InChIInChI=1S/C27H21F4N3O3S/c1-16-5-6-17(15-32-16)23-13-18(27(29,30)31)7-9-20(23)21-11-12-37-24-14-19(8-10-22(21)24)38(35,36)34-26-4-2-3-25(28)33-26/h2-10,13-15,21H,11-12H2,1H3,(H,33,34)/t21-/m1/s1
InChIKeyBCWBNSSZRLWCHD-OAQYLSRUSA-N
XLogP6.33
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668526) is (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is Cc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)cn1.
What is the InChIKey of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is BCWBNSSZRLWCHD-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H21F4N3O3S/c1-16-5-6-17(15-32-16)23-13-18(27(29,30)31)7-9-20(23)21-11-12-37-24-14-19(8-10-22(21)24)38(35,36)34-26-4-2-3-25(28)33-26/h2-10,13-15,21H,11-12H2,1H3,(H,33,34)/t21-/m1/s1.
What are the key properties of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 543.54 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).