3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

C26H22F4IN8OPS — CID 176974501

About 3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (PubChem CID 176974501) has the molecular formula C26H22F4IN8OPS and a molecular weight of 728.45 g/mol. Its IUPAC name is 3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
• PubChem CID: 176974501
• Molecular Formula: C26H22F4IN8OPS
• Molecular Weight: 728.45 g/mol
• Exact Mass: 728.04
• IUPAC Name: 3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
• SMILES: CSc1nc2c3c(nc(-c4c(C(F)(F)F)c(C)cc5c4cnn5PI)c(F)c3n1)OCCN2C(C)c1cccnc1N
• InChI: InChI=1S/C26H22F4IN8OPS/c1-11-9-15-14(10-34-39(15)41-31)16(18(11)26(28,29)30)20-19(27)21-17-23(37-25(36-21)42-3)38(7-8-40-24(17)35-20)12(2)13-5-4-6-33-22(13)32/h4-6,9-10,12,41H,7-8H2,1-3H3,(H2,32,33)
• InChIKey: GVWPMUSAWFPXAJ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 107.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.45
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The IUPAC name of 3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (CID 176974501) is 3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.

What is the SMILES notation for 3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The canonical SMILES for 3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is CSc1nc2c3c(nc(-c4c(C(F)(F)F)c(C)cc5c4cnn5PI)c(F)c3n1)OCCN2C(C)c1cccnc1N.

What is the InChIKey of 3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The InChIKey is GVWPMUSAWFPXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4IN8OPS/c1-11-9-15-14(10-34-39(15)41-31)16(18(11)26(28,29)30)20-19(27)21-17-23(37-25(36-21)42-3)38(7-8-40-24(17)35-20)12(2)13-5-4-6-33-22(13)32/h4-6,9-10,12,41H,7-8H2,1-3H3,(H2,32,33).

What are the key properties of 3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine has a molecular weight of 728.45 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is sourced from PubChem (CID 176974501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).