2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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

C35H33F7N8O2S — CID 177217451

About 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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

2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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 (PubChem CID 177217451) has the molecular formula C35H33F7N8O2S and a molecular weight of 762.76 g/mol. Its IUPAC name is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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.

Molecular Properties

• Compound Name: 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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
• PubChem CID: 177217451
• Molecular Formula: C35H33F7N8O2S
• Molecular Weight: 762.76 g/mol
• Exact Mass: 762.23
• IUPAC Name: 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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
• SMILES: CCC(COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2[C@H](C)c1cccnc1N)N(C)CCC(F)F
• InChI: InChI=1S/C35H33F7N8O2S/c1-4-17(49(3)11-9-22(37)38)15-52-34-47-28-25-29(51-13-12-50(33(25)48-34)16(2)18-6-5-10-46-31(18)44)26(35(40,41)42)24(27(28)39)19-7-8-21(36)30-23(19)20(14-43)32(45)53-30/h5-8,10,16-17,22H,4,9,11-13,15,45H2,1-3H3,(H2,44,46)/t16-,17?/m1/s1
• InChIKey: SWKRNFOXMJPLHB-TZHYSIJRSA-N
• XLogP: 7.94
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.76
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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?

The IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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 (CID 177217451) is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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.

What is the SMILES notation for 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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?

The canonical SMILES for 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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 is CCC(COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2[C@H](C)c1cccnc1N)N(C)CCC(F)F.

What is the InChIKey of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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?

The InChIKey is SWKRNFOXMJPLHB-TZHYSIJRSA-N. The full InChI is InChI=1S/C35H33F7N8O2S/c1-4-17(49(3)11-9-22(37)38)15-52-34-47-28-25-29(51-13-12-50(33(25)48-34)16(2)18-6-5-10-46-31(18)44)26(35(40,41)42)24(27(28)39)19-7-8-21(36)30-23(19)20(14-43)32(45)53-30/h5-8,10,16-17,22H,4,9,11-13,15,45H2,1-3H3,(H2,44,46)/t16-,17?/m1/s1.

What are the key properties of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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?

2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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 has a molecular weight of 762.76 g/mol, XLogP of 7.94, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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 is sourced from PubChem (CID 177217451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).