4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine

C27H24F3N3O3S — CID 159397795

IUPAC4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine
SMILESCc1ccnc(CS(=O)(=O)c2ccc3c(c2)OCC[C@H]3c2ccc(C(F)(F)F)cc2-c2ccnn2C)c1
InChIInChI=1S/C27H24F3N3O3S/c1-17-7-10-31-19(13-17)16-37(34,35)20-4-6-23-22(9-12-36-26(23)15-20)21-5-3-18(27(28,29)30)14-24(21)25-8-11-32-33(25)2/h3-8,10-11,13-15,22H,9,12,16H2,1-2H3/t22-/m0/s1
InChIKeyJTZHVSAERWOSHL-QFIPXVFZSA-N
MW527.57 g/mol
LogP5.70
Rot. Bonds5

About 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine

4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine (PubChem CID 159397795) has the molecular formula C27H24F3N3O3S and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine.

Molecular Properties

Compound Name4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine
PubChem CID159397795
Molecular FormulaC27H24F3N3O3S
Molecular Weight527.57 g/mol
Exact Mass527.15
IUPAC Name4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine
SMILESCc1ccnc(CS(=O)(=O)c2ccc3c(c2)OCC[C@H]3c2ccc(C(F)(F)F)cc2-c2ccnn2C)c1
InChIInChI=1S/C27H24F3N3O3S/c1-17-7-10-31-19(13-17)16-37(34,35)20-4-6-23-22(9-12-36-26(23)15-20)21-5-3-18(27(28,29)30)14-24(21)25-8-11-32-33(25)2/h3-8,10-11,13-15,22H,9,12,16H2,1-2H3/t22-/m0/s1
InChIKeyJTZHVSAERWOSHL-QFIPXVFZSA-N
XLogP5.70
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135184675
(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650552
(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650163
(4R)-N-(5-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668688
(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650434
(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(6-propan-2-yloxy-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650131
6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine
CID 145268017
(4R)-4-[2-(2-methyl-1,3-oxazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668897
1-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyridin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide
CID 135324906
N-(3,5-difluoro-2-pyridinyl)-1-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 154031669
(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668927
(4R)-4-[2-propyl-4-(trifluoromethyl)phenyl]-N-pyridazin-3-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668384

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine?
The IUPAC name of 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine (CID 159397795) is 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine.
What is the SMILES notation for 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine?
The canonical SMILES for 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine is Cc1ccnc(CS(=O)(=O)c2ccc3c(c2)OCC[C@H]3c2ccc(C(F)(F)F)cc2-c2ccnn2C)c1.
What is the InChIKey of 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine?
The InChIKey is JTZHVSAERWOSHL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24F3N3O3S/c1-17-7-10-31-19(13-17)16-37(34,35)20-4-6-23-22(9-12-36-26(23)15-20)21-5-3-18(27(28,29)30)14-24(21)25-8-11-32-33(25)2/h3-8,10-11,13-15,22H,9,12,16H2,1-2H3/t22-/m0/s1.
What are the key properties of 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine?
4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine has a molecular weight of 527.57 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine is sourced from PubChem (CID 159397795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).