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

C26H21F3N4O3S — CID 126649802

IUPAC(4S)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)ccc2[C@@H]2CCOc3cc(S(=O)(=O)Nc4ncccn4)ccc32)cn1
InChIInChI=1S/C26H21F3N4O3S/c1-16-3-4-17(15-32-16)23-13-18(26(27,28)29)5-7-20(23)21-9-12-36-24-14-19(6-8-22(21)24)37(34,35)33-25-30-10-2-11-31-25/h2-8,10-11,13-15,21H,9,12H2,1H3,(H,30,31,33)/t21-/m0/s1
InChIKeyHVGAFMZYKBKANC-NRFANRHFSA-N
MW526.54 g/mol
LogP5.58
Rot. Bonds5

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

(4S)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126649802) has the molecular formula C26H21F3N4O3S and a molecular weight of 526.54 g/mol. Its IUPAC name is (4S)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126649802
Molecular FormulaC26H21F3N4O3S
Molecular Weight526.54 g/mol
Exact Mass526.13
IUPAC Name(4S)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)ccc2[C@@H]2CCOc3cc(S(=O)(=O)Nc4ncccn4)ccc32)cn1
InChIInChI=1S/C26H21F3N4O3S/c1-16-3-4-17(15-32-16)23-13-18(26(27,28)29)5-7-20(23)21-9-12-36-24-14-19(6-8-22(21)24)37(34,35)33-25-30-10-2-11-31-25/h2-8,10-11,13-15,21H,9,12H2,1H3,(H,30,31,33)/t21-/m0/s1
InChIKeyHVGAFMZYKBKANC-NRFANRHFSA-N
XLogP5.58
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126649802) is (4S)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is Cc1ccc(-c2cc(C(F)(F)F)ccc2[C@@H]2CCOc3cc(S(=O)(=O)Nc4ncccn4)ccc32)cn1.
What is the InChIKey of (4S)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is HVGAFMZYKBKANC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21F3N4O3S/c1-16-3-4-17(15-32-16)23-13-18(26(27,28)29)5-7-20(23)21-9-12-36-24-14-19(6-8-22(21)24)37(34,35)33-25-30-10-2-11-31-25/h2-8,10-11,13-15,21H,9,12H2,1H3,(H,30,31,33)/t21-/m0/s1.
What are the key properties of (4S)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 526.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126649802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).