2-amino-4-[8-chloro-13-(2,2-difluoroethyl)-12-ethynyl-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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

C32H25ClF4N6O2S — CID 176728335

About 2-amino-4-[8-chloro-13-(2,2-difluoroethyl)-12-ethynyl-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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

2-amino-4-[8-chloro-13-(2,2-difluoroethyl)-12-ethynyl-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 (PubChem CID 176728335) has the molecular formula C32H25ClF4N6O2S and a molecular weight of 669.10 g/mol. Its IUPAC name is 2-amino-4-[8-chloro-13-(2,2-difluoroethyl)-12-ethynyl-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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.

Molecular Properties

• Compound Name: 2-amino-4-[8-chloro-13-(2,2-difluoroethyl)-12-ethynyl-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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
• PubChem CID: 176728335
• Molecular Formula: C32H25ClF4N6O2S
• Molecular Weight: 669.10 g/mol
• Exact Mass: 668.14
• IUPAC Name: 2-amino-4-[8-chloro-13-(2,2-difluoroethyl)-12-ethynyl-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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
• SMILES: C#CC1COc2c(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c3nc(OC[C@@]45CCCN4CC(=C)C5)nc(c23)N1CC(F)F
• InChI: InChI=1S/C32H25ClF4N6O2S/c1-3-16-13-44-27-23-26(25(37)22(24(27)33)17-5-6-19(34)28-21(17)18(10-38)29(39)46-28)40-31(41-30(23)43(16)12-20(35)36)45-14-32-7-4-8-42(32)11-15(2)9-32/h1,5-6,16,20H,2,4,7-9,11-14,39H2/t16?,32-/m0/s1
• InChIKey: TVONIGDMMWBHDO-KNLJKUDPSA-N
• XLogP: 6.54
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.10
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[8-chloro-13-(2,2-difluoroethyl)-12-ethynyl-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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?

The IUPAC name of 2-amino-4-[8-chloro-13-(2,2-difluoroethyl)-12-ethynyl-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 (CID 176728335) is 2-amino-4-[8-chloro-13-(2,2-difluoroethyl)-12-ethynyl-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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.

What is the SMILES notation for 2-amino-4-[8-chloro-13-(2,2-difluoroethyl)-12-ethynyl-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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?

The canonical SMILES for 2-amino-4-[8-chloro-13-(2,2-difluoroethyl)-12-ethynyl-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 is C#CC1COc2c(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c3nc(OC[C@@]45CCCN4CC(=C)C5)nc(c23)N1CC(F)F.

What is the InChIKey of 2-amino-4-[8-chloro-13-(2,2-difluoroethyl)-12-ethynyl-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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?

The InChIKey is TVONIGDMMWBHDO-KNLJKUDPSA-N. The full InChI is InChI=1S/C32H25ClF4N6O2S/c1-3-16-13-44-27-23-26(25(37)22(24(27)33)17-5-6-19(34)28-21(17)18(10-38)29(39)46-28)40-31(41-30(23)43(16)12-20(35)36)45-14-32-7-4-8-42(32)11-15(2)9-32/h1,5-6,16,20H,2,4,7-9,11-14,39H2/t16?,32-/m0/s1.

What are the key properties of 2-amino-4-[8-chloro-13-(2,2-difluoroethyl)-12-ethynyl-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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?

2-amino-4-[8-chloro-13-(2,2-difluoroethyl)-12-ethynyl-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 has a molecular weight of 669.10 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[8-chloro-13-(2,2-difluoroethyl)-12-ethynyl-6-fluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 is sourced from PubChem (CID 176728335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).