2-amino-4-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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

C36H30ClF3N8O2S — CID 176664156

About 2-amino-4-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 176664156) has the molecular formula C36H30ClF3N8O2S and a molecular weight of 731.20 g/mol. Its IUPAC name is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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: 176664156
• Molecular Formula: C36H30ClF3N8O2S
• Molecular Weight: 731.20 g/mol
• Exact Mass: 730.19
• IUPAC Name: 2-amino-4-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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#CCC(c1cccnc1N)N1CCOc2c(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23
• InChI: InChI=1S/C36H30ClF3N8O2S/c1-2-5-23(19-6-3-10-44-32(19)42)48-12-13-49-30-26-29(45-35(46-34(26)48)50-17-36-9-4-11-47(36)16-18(38)14-36)28(40)25(27(30)37)20-7-8-22(39)31-24(20)21(15-41)33(43)51-31/h1,3,6-8,10,18,23H,4-5,9,11-14,16-17,43H2,(H2,42,44)/t18-,23?,36+/m1/s1
• InChIKey: UTRCDNSCTXOCRY-ZWGFSDJBSA-N
• XLogP: 6.79
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.20
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 176664156) is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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#CCC(c1cccnc1N)N1CCOc2c(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23.

What is the InChIKey of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 UTRCDNSCTXOCRY-ZWGFSDJBSA-N. The full InChI is InChI=1S/C36H30ClF3N8O2S/c1-2-5-23(19-6-3-10-44-32(19)42)48-12-13-49-30-26-29(45-35(46-34(26)48)50-17-36-9-4-11-47(36)16-18(38)14-36)28(40)25(27(30)37)20-7-8-22(39)31-24(20)21(15-41)33(43)51-31/h1,3,6-8,10,18,23H,4-5,9,11-14,16-17,43H2,(H2,42,44)/t18-,23?,36+/m1/s1.

What are the key properties of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 731.20 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 176664156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).