5-chloro-3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H33ClF5IN9O2P — CID 176974355

About 5-chloro-3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

5-chloro-3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176974355) has the molecular formula C33H33ClF5IN9O2P and a molecular weight of 876.01 g/mol. Its IUPAC name is 5-chloro-3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 5-chloro-3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176974355
• Molecular Formula: C33H33ClF5IN9O2P
• Molecular Weight: 876.01 g/mol
• Exact Mass: 875.11
• IUPAC Name: 5-chloro-3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc2c3c(nc(-c4c(C(F)(F)F)c(C)cc5c4cnn5PI)c(F)c3n1)OCCN2C(C)c1cc(Cl)cnc1N.FC1CC2CCCN2C1
• InChI: InChI=1S/C26H21ClF4IN8O2P.C7H12FN/c1-10-6-15-14(9-35-40(15)43-32)16(18(10)26(29,30)31)20-19(28)21-17-23(38-25(37-21)41-3)39(4-5-42-24(17)36-20)11(2)13-7-12(27)8-34-22(13)33;8-6-4-7-2-1-3-9(7)5-6/h6-9,11,43H,4-5H2,1-3H3,(H2,33,34);6-7H,1-5H2
• InChIKey: FJGWJJFJTKANPV-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 120.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.01
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 5-chloro-3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 5-chloro-3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176974355) is 5-chloro-3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 5-chloro-3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 5-chloro-3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc2c3c(nc(-c4c(C(F)(F)F)c(C)cc5c4cnn5PI)c(F)c3n1)OCCN2C(C)c1cc(Cl)cnc1N.FC1CC2CCCN2C1.

What is the InChIKey of 5-chloro-3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is FJGWJJFJTKANPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF4IN8O2P.C7H12FN/c1-10-6-15-14(9-35-40(15)43-32)16(18(10)26(29,30)31)20-19(28)21-17-23(38-25(37-21)41-3)39(4-5-42-24(17)36-20)11(2)13-7-12(27)8-34-22(13)33;8-6-4-7-2-1-3-9(7)5-6/h6-9,11,43H,4-5H2,1-3H3,(H2,33,34);6-7H,1-5H2.

What are the key properties of 5-chloro-3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

5-chloro-3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 876.01 g/mol, XLogP of 8.09, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176974355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).