2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-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

C31H23ClF5N7O2S — CID 176664083

About 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-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

2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-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 (PubChem CID 176664083) has the molecular formula C31H23ClF5N7O2S and a molecular weight of 688.08 g/mol. Its IUPAC name is 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-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.

Molecular Properties

• Compound Name: 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-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
• PubChem CID: 176664083
• Molecular Formula: C31H23ClF5N7O2S
• Molecular Weight: 688.08 g/mol
• Exact Mass: 687.12
• IUPAC Name: 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-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
• SMILES: COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2[C@H](CC1CC1)c1cc(Cl)cnc1N
• InChI: InChI=1S/C31H23ClF5N7O2S/c1-45-30-42-24-21-25(46-7-6-44(29(21)43-30)18(8-12-2-3-12)15-9-13(32)11-41-27(15)39)22(31(35,36)37)20(23(24)34)14-4-5-17(33)26-19(14)16(10-38)28(40)47-26/h4-5,9,11-12,18H,2-3,6-8,40H2,1H3,(H2,39,41)/t18-/m1/s1
• InChIKey: NVDGLOBGLANWIH-GOSISDBHSA-N
• XLogP: 7.64
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.08
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-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?

The IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-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 (CID 176664083) is 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-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.

What is the SMILES notation for 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-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?

The canonical SMILES for 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-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 is COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2[C@H](CC1CC1)c1cc(Cl)cnc1N.

What is the InChIKey of 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-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?

The InChIKey is NVDGLOBGLANWIH-GOSISDBHSA-N. The full InChI is InChI=1S/C31H23ClF5N7O2S/c1-45-30-42-24-21-25(46-7-6-44(29(21)43-30)18(8-12-2-3-12)15-9-13(32)11-41-27(15)39)22(31(35,36)37)20(23(24)34)14-4-5-17(33)26-19(14)16(10-38)28(40)47-26/h4-5,9,11-12,18H,2-3,6-8,40H2,1H3,(H2,39,41)/t18-/m1/s1.

What are the key properties of 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-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?

2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-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 has a molecular weight of 688.08 g/mol, XLogP of 7.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-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 is sourced from PubChem (CID 176664083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).