2-amino-4-(8-chloro-6-fluoro-3-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;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C36H32ClF5N8O2S — CID 176663917

About 2-amino-4-(8-chloro-6-fluoro-3-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;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-amino-4-(8-chloro-6-fluoro-3-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;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176663917) has the molecular formula C36H32ClF5N8O2S and a molecular weight of 771.22 g/mol. Its IUPAC name is 2-amino-4-(8-chloro-6-fluoro-3-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;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 2-amino-4-(8-chloro-6-fluoro-3-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;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176663917
• Molecular Formula: C36H32ClF5N8O2S
• Molecular Weight: 771.22 g/mol
• Exact Mass: 770.20
• IUPAC Name: 2-amino-4-(8-chloro-6-fluoro-3-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;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C#CC(F)(F)Cc1cccnc1N.COc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2.FC1CC2CCCN2C1
• InChI: InChI=1S/C20H12ClF2N5O2S.C9H8F2N2.C7H12FN/c1-29-20-27-15-12-16(30-5-4-26-19(12)28-20)13(21)11(14(15)23)7-2-3-9(22)17-10(7)8(6-24)18(25)31-17;1-2-9(10,11)6-7-4-3-5-13-8(7)12;8-6-4-7-2-1-3-9(7)5-6/h2-3H,4-5,25H2,1H3,(H,26,27,28);1,3-5H,6H2,(H2,12,13);6-7H,1-5H2
• InChIKey: MZEZZOWVFBTABL-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 148.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.22
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
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-(8-chloro-6-fluoro-3-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;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 2-amino-4-(8-chloro-6-fluoro-3-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;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176663917) is 2-amino-4-(8-chloro-6-fluoro-3-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;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 2-amino-4-(8-chloro-6-fluoro-3-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;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 2-amino-4-(8-chloro-6-fluoro-3-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;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#CC(F)(F)Cc1cccnc1N.COc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2.FC1CC2CCCN2C1.

What is the InChIKey of 2-amino-4-(8-chloro-6-fluoro-3-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;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is MZEZZOWVFBTABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2N5O2S.C9H8F2N2.C7H12FN/c1-29-20-27-15-12-16(30-5-4-26-19(12)28-20)13(21)11(14(15)23)7-2-3-9(22)17-10(7)8(6-24)18(25)31-17;1-2-9(10,11)6-7-4-3-5-13-8(7)12;8-6-4-7-2-1-3-9(7)5-6/h2-3H,4-5,25H2,1H3,(H,26,27,28);1,3-5H,6H2,(H2,12,13);6-7H,1-5H2.

What are the key properties of 2-amino-4-(8-chloro-6-fluoro-3-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;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

2-amino-4-(8-chloro-6-fluoro-3-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;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 771.22 g/mol, XLogP of 7.38, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(8-chloro-6-fluoro-3-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;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176663917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).