(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

C24H20F3N5O3S — CID 126650552

IUPAC(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3cnccn3)ccc21
InChIInChI=1S/C24H20F3N5O3S/c1-32-21(6-8-30-32)20-12-15(24(25,26)27)2-4-17(20)18-7-11-35-22-13-16(3-5-19(18)22)36(33,34)31-23-14-28-9-10-29-23/h2-6,8-10,12-14,18H,7,11H2,1H3,(H,29,31)/t18-/m0/s1
InChIKeyKXCGWMLVBGOIMF-SFHVURJKSA-N
MW515.52 g/mol
LogP4.61
Rot. Bonds5

About (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126650552) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126650552
Molecular FormulaC24H20F3N5O3S
Molecular Weight515.52 g/mol
Exact Mass515.12
IUPAC Name(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3cnccn3)ccc21
InChIInChI=1S/C24H20F3N5O3S/c1-32-21(6-8-30-32)20-12-15(24(25,26)27)2-4-17(20)18-7-11-35-22-13-16(3-5-19(18)22)36(33,34)31-23-14-28-9-10-29-23/h2-6,8-10,12-14,18H,7,11H2,1H3,(H,29,31)/t18-/m0/s1
InChIKeyKXCGWMLVBGOIMF-SFHVURJKSA-N
XLogP4.61
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126650552) is (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3cnccn3)ccc21.
What is the InChIKey of (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is KXCGWMLVBGOIMF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c1-32-21(6-8-30-32)20-12-15(24(25,26)27)2-4-17(20)18-7-11-35-22-13-16(3-5-19(18)22)36(33,34)31-23-14-28-9-10-29-23/h2-6,8-10,12-14,18H,7,11H2,1H3,(H,29,31)/t18-/m0/s1.
What are the key properties of (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 515.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126650552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).