6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine

C26H23F3N4OS — CID 145268017

About 6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine

6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine (PubChem CID 145268017) has the molecular formula C26H23F3N4OS and a molecular weight of 496.56 g/mol. Its IUPAC name is 6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine
• PubChem CID: 145268017
• Molecular Formula: C26H23F3N4OS
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.15
• IUPAC Name: 6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine
• SMILES: Cc1cccc(NSc2ccc3c(c2)OCCC3c2ccc(C(F)(F)F)cc2-c2ccnn2C)n1
• InChI: InChI=1S/C26H23F3N4OS/c1-16-4-3-5-25(31-16)32-35-18-7-9-21-20(11-13-34-24(21)15-18)19-8-6-17(26(27,28)29)14-22(19)23-10-12-30-33(23)2/h3-10,12,14-15,20H,11,13H2,1-2H3,(H,31,32)
• InChIKey: VHKZEPQMEYGDJG-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine?

The IUPAC name of 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) is 6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine.

What is the SMILES notation for 6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine?

The canonical SMILES for 6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine is Cc1cccc(NSc2ccc3c(c2)OCCC3c2ccc(C(F)(F)F)cc2-c2ccnn2C)n1.

What is the InChIKey of 6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine?

The InChIKey is VHKZEPQMEYGDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4OS/c1-16-4-3-5-25(31-16)32-35-18-7-9-21-20(11-13-34-24(21)15-18)19-8-6-17(26(27,28)29)14-22(19)23-10-12-30-33(23)2/h3-10,12,14-15,20H,11,13H2,1-2H3,(H,31,32).

What are the key properties of 6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine?

6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine has a molecular weight of 496.56 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine is sourced from PubChem (CID 145268017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).