2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C35H32F8N8O2S — CID 176663613

About 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176663613) has the molecular formula C35H32F8N8O2S and a molecular weight of 780.75 g/mol. Its IUPAC name is 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176663613
• Molecular Formula: C35H32F8N8O2S
• Molecular Weight: 780.75 g/mol
• Exact Mass: 780.22
• IUPAC Name: 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2Cc1cccnc1N.FC1CC2CCCN2C1.FCF
• InChI: InChI=1S/C27H18F5N7O2S.C7H12FN.CH2F2/c1-40-26-37-20-17-21(41-8-7-39(25(17)38-26)10-11-3-2-6-36-23(11)34)18(27(30,31)32)16(19(20)29)12-4-5-14(28)22-15(12)13(9-33)24(35)42-22;8-6-4-7-2-1-3-9(7)5-6;2-1-3/h2-6H,7-8,10,35H2,1H3,(H2,34,36);6-7H,1-5H2;1H2
• InChIKey: BWTMBJNORFTPEO-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.75
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176663613) is 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2Cc1cccnc1N.FC1CC2CCCN2C1.FCF.

What is the InChIKey of 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is BWTMBJNORFTPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F5N7O2S.C7H12FN.CH2F2/c1-40-26-37-20-17-21(41-8-7-39(25(17)38-26)10-11-3-2-6-36-23(11)34)18(27(30,31)32)16(19(20)29)12-4-5-14(28)22-15(12)13(9-33)24(35)42-22;8-6-4-7-2-1-3-9(7)5-6;2-1-3/h2-6H,7-8,10,35H2,1H3,(H2,34,36);6-7H,1-5H2;1H2.

What are the key properties of 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 780.75 g/mol, XLogP of 7.72, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176663613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).