N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole

C26H25F3N4OS — CID 145268068

IUPACN-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole
SMILESCc1ccc(NSc2ccc3c(c2)OCCC3)nc1.Cn1nccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16N2OS.C11H9F3N2/c1-11-4-7-15(16-10-11)17-19-13-6-5-12-3-2-8-18-14(12)9-13;1-16-10(5-6-15-16)8-3-2-4-9(7-8)11(12,13)14/h4-7,9-10H,2-3,8H2,1H3,(H,16,17);2-7H,1H3
InChIKeyGGUJHXDDKUTPJD-UHFFFAOYSA-N
MW498.57 g/mol
LogP6.94
Rot. Bonds4

About N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole

N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole (PubChem CID 145268068) has the molecular formula C26H25F3N4OS and a molecular weight of 498.57 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole
PubChem CID145268068
Molecular FormulaC26H25F3N4OS
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC NameN-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole
SMILESCc1ccc(NSc2ccc3c(c2)OCCC3)nc1.Cn1nccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16N2OS.C11H9F3N2/c1-11-4-7-15(16-10-11)17-19-13-6-5-12-3-2-8-18-14(12)9-13;1-16-10(5-6-15-16)8-3-2-4-9(7-8)11(12,13)14/h4-7,9-10H,2-3,8H2,1H3,(H,16,17);2-7H,1H3
InChIKeyGGUJHXDDKUTPJD-UHFFFAOYSA-N
XLogP6.94
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole (CID 145268068) is N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole is Cc1ccc(NSc2ccc3c(c2)OCCC3)nc1.Cn1nccc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is GGUJHXDDKUTPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS.C11H9F3N2/c1-11-4-7-15(16-10-11)17-19-13-6-5-12-3-2-8-18-14(12)9-13;1-16-10(5-6-15-16)8-3-2-4-9(7-8)11(12,13)14/h4-7,9-10H,2-3,8H2,1H3,(H,16,17);2-7H,1H3.
What are the key properties of N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole?
N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 498.57 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-7-ylsulfanyl)-5-methylpyridin-2-amine;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 145268068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).