[(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid

C25H22F3N4O4PS — CID 71002363

About [(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid

[(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid (PubChem CID 71002363) has the molecular formula C25H22F3N4O4PS and a molecular weight of 562.51 g/mol. Its IUPAC name is [(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid
• PubChem CID: 71002363
• Molecular Formula: C25H22F3N4O4PS
• Molecular Weight: 562.51 g/mol
• Exact Mass: 562.11
• IUPAC Name: [(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(P(=O)(O)O)ccc43)s2)c1
• InChI: InChI=1S/C25H22F3N4O4PS/c1-14-9-19(31-22(10-14)32-21-12-16(6-8-29-21)25(26,27)28)20-13-30-23(38-20)24(33)7-2-3-15-11-17(37(34,35)36)4-5-18(15)24/h4-6,8-13,33H,2-3,7H2,1H3,(H,29,31,32)(H2,34,35,36)/t24-/m1/s1
• InChIKey: PZKZIBJVXYPHOW-XMMPIXPASA-N
• XLogP: 5.05
• TPSA: 128.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid?

The IUPAC name of [(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid (CID 71002363) is [(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid.

What is the SMILES notation for [(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid?

The canonical SMILES for [(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(P(=O)(O)O)ccc43)s2)c1.

What is the InChIKey of [(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid?

The InChIKey is PZKZIBJVXYPHOW-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22F3N4O4PS/c1-14-9-19(31-22(10-14)32-21-12-16(6-8-29-21)25(26,27)28)20-13-30-23(38-20)24(33)7-2-3-15-11-17(37(34,35)36)4-5-18(15)24/h4-6,8-13,33H,2-3,7H2,1H3,(H,29,31,32)(H2,34,35,36)/t24-/m1/s1.

What are the key properties of [(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid?

[(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid has a molecular weight of 562.51 g/mol, XLogP of 5.05, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid is sourced from PubChem (CID 71002363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).