2-amino-4-[12-[(2-amino-4-pyridinyl)methyl]-13-(2-cyanocyclopropyl)-6-fluoro-3-methoxy-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

C36H34F2N10O2S — CID 177217041

About 2-amino-4-[12-[(2-amino-4-pyridinyl)methyl]-13-(2-cyanocyclopropyl)-6-fluoro-3-methoxy-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-4-pyridinyl)methyl]-13-(2-cyanocyclopropyl)-6-fluoro-3-methoxy-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 177217041) has the molecular formula C36H34F2N10O2S and a molecular weight of 708.80 g/mol. Its IUPAC name is 2-amino-4-[12-[(2-amino-4-pyridinyl)methyl]-13-(2-cyanocyclopropyl)-6-fluoro-3-methoxy-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-4-pyridinyl)methyl]-13-(2-cyanocyclopropyl)-6-fluoro-3-methoxy-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: 177217041
• Molecular Formula: C36H34F2N10O2S
• Molecular Weight: 708.80 g/mol
• Exact Mass: 708.26
• IUPAC Name: 2-amino-4-[12-[(2-amino-4-pyridinyl)methyl]-13-(2-cyanocyclopropyl)-6-fluoro-3-methoxy-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(Cc1ccnc(N)c1)N2C1CC1C#N.FC1CC2CCCN2C1
• InChI: InChI=1S/C29H22FN9O2S.C7H12FN/c1-40-29-37-25-22-27(38-29)39(18-9-14(18)10-31)15(7-13-5-6-35-20(33)8-13)12-41-28(22)36-24(23(25)30)16-3-2-4-19-21(16)17(11-32)26(34)42-19;8-6-4-7-2-1-3-9(7)5-6/h2-6,8,14-15,18H,7,9,12,34H2,1H3,(H2,33,35);6-7H,1-5H2
• InChIKey: WZJBPACNDJBUGV-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 176.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.80
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[12-[(2-amino-4-pyridinyl)methyl]-13-(2-cyanocyclopropyl)-6-fluoro-3-methoxy-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-4-pyridinyl)methyl]-13-(2-cyanocyclopropyl)-6-fluoro-3-methoxy-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 177217041) is 2-amino-4-[12-[(2-amino-4-pyridinyl)methyl]-13-(2-cyanocyclopropyl)-6-fluoro-3-methoxy-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-4-pyridinyl)methyl]-13-(2-cyanocyclopropyl)-6-fluoro-3-methoxy-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-4-pyridinyl)methyl]-13-(2-cyanocyclopropyl)-6-fluoro-3-methoxy-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(Cc1ccnc(N)c1)N2C1CC1C#N.FC1CC2CCCN2C1.

What is the InChIKey of 2-amino-4-[12-[(2-amino-4-pyridinyl)methyl]-13-(2-cyanocyclopropyl)-6-fluoro-3-methoxy-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 WZJBPACNDJBUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN9O2S.C7H12FN/c1-40-29-37-25-22-27(38-29)39(18-9-14(18)10-31)15(7-13-5-6-35-20(33)8-13)12-41-28(22)36-24(23(25)30)16-3-2-4-19-21(16)17(11-32)26(34)42-19;8-6-4-7-2-1-3-9(7)5-6/h2-6,8,14-15,18H,7,9,12,34H2,1H3,(H2,33,35);6-7H,1-5H2.

What are the key properties of 2-amino-4-[12-[(2-amino-4-pyridinyl)methyl]-13-(2-cyanocyclopropyl)-6-fluoro-3-methoxy-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-4-pyridinyl)methyl]-13-(2-cyanocyclopropyl)-6-fluoro-3-methoxy-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 708.80 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[12-[(2-amino-4-pyridinyl)methyl]-13-(2-cyanocyclopropyl)-6-fluoro-3-methoxy-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 177217041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).