2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

C36H34F6N8O2S — CID 177216886

About 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 177216886) has the molecular formula C36H34F6N8O2S and a molecular weight of 756.78 g/mol. Its IUPAC name is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

• Compound Name: 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• PubChem CID: 177216886
• Molecular Formula: C36H34F6N8O2S
• Molecular Weight: 756.78 g/mol
• Exact Mass: 756.24
• IUPAC Name: 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• SMILES: COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2[C@H](C)c1cccnc1N.C[C@@]12CCCN1CC(F)C2
• InChI: InChI=1S/C28H20F5N7O2S.C8H14FN/c1-11(12-4-3-7-37-24(12)35)40-8-9-42-22-18-21(38-27(41-2)39-26(18)40)20(30)17(19(22)28(31,32)33)13-5-6-15(29)23-16(13)14(10-34)25(36)43-23;1-8-3-2-4-10(8)6-7(9)5-8/h3-7,11H,8-9,36H2,1-2H3,(H2,35,37);7H,2-6H2,1H3/t11-;7?,8-/m10/s1
• InChIKey: PJFVKOULSKHPJQ-MIVHIJPUSA-N
• XLogP: 7.79
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.78
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 177216886) is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

What is the SMILES notation for 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The canonical SMILES for 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2[C@H](C)c1cccnc1N.C[C@@]12CCCN1CC(F)C2.

What is the InChIKey of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The InChIKey is PJFVKOULSKHPJQ-MIVHIJPUSA-N. The full InChI is InChI=1S/C28H20F5N7O2S.C8H14FN/c1-11(12-4-3-7-37-24(12)35)40-8-9-42-22-18-21(38-27(41-2)39-26(18)40)20(30)17(19(22)28(31,32)33)13-5-6-15(29)23-16(13)14(10-34)25(36)43-23;1-8-3-2-4-10(8)6-7(9)5-8/h3-7,11H,8-9,36H2,1-2H3,(H2,35,37);7H,2-6H2,1H3/t11-;7?,8-/m10/s1.

What are the key properties of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 756.78 g/mol, XLogP of 7.79, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 177216886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).