2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol

C28H33F2N5OS4 — CID 167301998

About 2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol

2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol (PubChem CID 167301998) has the molecular formula C28H33F2N5OS4 and a molecular weight of 621.87 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol
• PubChem CID: 167301998
• Molecular Formula: C28H33F2N5OS4
• Molecular Weight: 621.87 g/mol
• Exact Mass: 621.15
• IUPAC Name: 2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol
• SMILES: CCC[C@]1(C)CC[C@H](F)[C@H](N(c2cnc(-c3ccc(-c4cc(SC(S)(S)S)ncc4F)cc3O)nn2)C2CC2)C1
• InChI: InChI=1S/C28H33F2N5OS4/c1-3-9-27(2)10-8-20(29)22(13-27)35(17-5-6-17)24-15-32-26(34-33-24)18-7-4-16(11-23(18)36)19-12-25(31-14-21(19)30)40-28(37,38)39/h4,7,11-12,14-15,17,20,22,36-39H,3,5-6,8-10,13H2,1-2H3/t20-,22+,27+/m0/s1
• InChIKey: FJTZXACCFNGGPW-ZVUIFXONSA-N
• XLogP: 7.60
• TPSA: 75.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.87
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol?

The IUPAC name of 2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol (CID 167301998) is 2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol.

What is the SMILES notation for 2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol?

The canonical SMILES for 2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol is CCC[C@]1(C)CC[C@H](F)[C@H](N(c2cnc(-c3ccc(-c4cc(SC(S)(S)S)ncc4F)cc3O)nn2)C2CC2)C1.

What is the InChIKey of 2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol?

The InChIKey is FJTZXACCFNGGPW-ZVUIFXONSA-N. The full InChI is InChI=1S/C28H33F2N5OS4/c1-3-9-27(2)10-8-20(29)22(13-27)35(17-5-6-17)24-15-32-26(34-33-24)18-7-4-16(11-23(18)36)19-12-25(31-14-21(19)30)40-28(37,38)39/h4,7,11-12,14-15,17,20,22,36-39H,3,5-6,8-10,13H2,1-2H3/t20-,22+,27+/m0/s1.

What are the key properties of 2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol?

2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol has a molecular weight of 621.87 g/mol, XLogP of 7.60, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol is sourced from PubChem (CID 167301998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).