2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H33F2N9O2S — CID 176664302

About 2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176664302) has the molecular formula C33H33F2N9O2S and a molecular weight of 657.75 g/mol. Its IUPAC name is 2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176664302
• Molecular Formula: C33H33F2N9O2S
• Molecular Weight: 657.75 g/mol
• Exact Mass: 657.24
• IUPAC Name: 2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc2c3c(nc(-c4cccc5sc(N)c(C#N)c45)c(F)c3n1)OCC(Cc1cccnc1N)N2C.FC1CC2CCCN2C1
• InChI: InChI=1S/C26H21FN8O2S.C7H12FN/c1-35-13(9-12-5-4-8-31-22(12)29)11-37-25-18-21(33-26(36-2)34-24(18)35)19(27)20(32-25)14-6-3-7-16-17(14)15(10-28)23(30)38-16;8-6-4-7-2-1-3-9(7)5-6/h3-8,13H,9,11,30H2,1-2H3,(H2,29,31);6-7H,1-5H2
• InChIKey: HSFPXKZWDCQYST-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 152.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176664302) is 2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc2c3c(nc(-c4cccc5sc(N)c(C#N)c45)c(F)c3n1)OCC(Cc1cccnc1N)N2C.FC1CC2CCCN2C1.

What is the InChIKey of 2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is HSFPXKZWDCQYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN8O2S.C7H12FN/c1-35-13(9-12-5-4-8-31-22(12)29)11-37-25-18-21(33-26(36-2)34-24(18)35)19(27)20(32-25)14-6-3-7-16-17(14)15(10-28)23(30)38-16;8-6-4-7-2-1-3-9(7)5-6/h3-8,13H,9,11,30H2,1-2H3,(H2,29,31);6-7H,1-5H2.

What are the key properties of 2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 657.75 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176664302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).