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

C24H20F3N5O3S — CID 126649832

IUPAC(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21
InChIInChI=1S/C24H20F3N5O3S/c1-32-21(7-11-30-32)20-13-15(24(25,26)27)3-5-17(20)18-8-12-35-22-14-16(4-6-19(18)22)36(33,34)31-23-28-9-2-10-29-23/h2-7,9-11,13-14,18H,8,12H2,1H3,(H,28,29,31)/t18-/m0/s1
InChIKeyLARCZEQUTRFGKA-SFHVURJKSA-N
MW515.52 g/mol
LogP4.61
Rot. Bonds5

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

(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126649832) 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-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126649832
Molecular FormulaC24H20F3N5O3S
Molecular Weight515.52 g/mol
Exact Mass515.12
IUPAC Name(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21
InChIInChI=1S/C24H20F3N5O3S/c1-32-21(7-11-30-32)20-13-15(24(25,26)27)3-5-17(20)18-8-12-35-22-14-16(4-6-19(18)22)36(33,34)31-23-28-9-2-10-29-23/h2-7,9-11,13-14,18H,8,12H2,1H3,(H,28,29,31)/t18-/m0/s1
InChIKeyLARCZEQUTRFGKA-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-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126649832) is (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-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-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21.
What is the InChIKey of (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is LARCZEQUTRFGKA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c1-32-21(7-11-30-32)20-13-15(24(25,26)27)3-5-17(20)18-8-12-35-22-14-16(4-6-19(18)22)36(33,34)31-23-28-9-2-10-29-23/h2-7,9-11,13-14,18H,8,12H2,1H3,(H,28,29,31)/t18-/m0/s1.
What are the key properties of (4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-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-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126649832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).