2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-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

C38H37F5N8O3S — CID 176664211

About 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-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-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-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 176664211) has the molecular formula C38H37F5N8O3S and a molecular weight of 780.82 g/mol. Its IUPAC name is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-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-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-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: 176664211
• Molecular Formula: C38H37F5N8O3S
• Molecular Weight: 780.82 g/mol
• Exact Mass: 780.26
• IUPAC Name: 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-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: C[C@@H]1CN(CC2(COc3nc4c5c(c(C(F)(F)F)c(-c6ccc(F)c7sc(N)c(C#N)c67)c(F)c5n3)OCCN4[C@H](C)c3cccnc3N)CC2)C[C@H](C)O1
• InChI: InChI=1S/C38H37F5N8O3S/c1-18-14-50(15-19(2)54-18)16-37(8-9-37)17-53-36-48-30-27-31(52-12-11-51(35(27)49-36)20(3)21-5-4-10-47-33(21)45)28(38(41,42)43)26(29(30)40)22-6-7-24(39)32-25(22)23(13-44)34(46)55-32/h4-7,10,18-20H,8-9,11-12,14-17,46H2,1-3H3,(H2,45,47)/t18-,19+,20-/m1/s1
• InChIKey: IWNJXDFNCPKLDZ-HSALFYBXSA-N
• XLogP: 7.47
• TPSA: 148.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.82
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-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-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-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 176664211) is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-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-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-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-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-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 C[C@@H]1CN(CC2(COc3nc4c5c(c(C(F)(F)F)c(-c6ccc(F)c7sc(N)c(C#N)c67)c(F)c5n3)OCCN4[C@H](C)c3cccnc3N)CC2)C[C@H](C)O1.

What is the InChIKey of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-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 IWNJXDFNCPKLDZ-HSALFYBXSA-N. The full InChI is InChI=1S/C38H37F5N8O3S/c1-18-14-50(15-19(2)54-18)16-37(8-9-37)17-53-36-48-30-27-31(52-12-11-51(35(27)49-36)20(3)21-5-4-10-47-33(21)45)28(38(41,42)43)26(29(30)40)22-6-7-24(39)32-25(22)23(13-44)34(46)55-32/h4-7,10,18-20H,8-9,11-12,14-17,46H2,1-3H3,(H2,45,47)/t18-,19+,20-/m1/s1.

What are the key properties of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-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-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-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 780.82 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-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 176664211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).