2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-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;methoxymethane

C35H35F5N8O3S — CID 176663905

About 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-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;methoxymethane

2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-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;methoxymethane (PubChem CID 176663905) has the molecular formula C35H35F5N8O3S and a molecular weight of 742.78 g/mol. Its IUPAC name is 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-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;methoxymethane.

Molecular Properties

• Compound Name: 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-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;methoxymethane
• PubChem CID: 176663905
• Molecular Formula: C35H35F5N8O3S
• Molecular Weight: 742.78 g/mol
• Exact Mass: 742.25
• IUPAC Name: 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-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;methoxymethane
• SMILES: CC(Oc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2Cc1cccnc1N)C1CCCN1C.COC
• InChI: InChI=1S/C33H29F5N8O2S.C2H6O/c1-15(20-6-4-10-45(20)2)48-32-43-26-23-27(47-12-11-46(31(23)44-32)14-16-5-3-9-42-29(16)40)24(33(36,37)38)22(25(26)35)17-7-8-19(34)28-21(17)18(13-39)30(41)49-28;1-3-2/h3,5,7-9,15,20H,4,6,10-12,14,41H2,1-2H3,(H2,40,42);1-2H3
• InChIKey: GSKBUHYFGDIGPZ-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 148.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.78
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-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;methoxymethane?

The IUPAC name of 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-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;methoxymethane (CID 176663905) is 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-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;methoxymethane.

What is the SMILES notation for 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-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;methoxymethane?

The canonical SMILES for 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-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;methoxymethane is CC(Oc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2Cc1cccnc1N)C1CCCN1C.COC.

What is the InChIKey of 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-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;methoxymethane?

The InChIKey is GSKBUHYFGDIGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F5N8O2S.C2H6O/c1-15(20-6-4-10-45(20)2)48-32-43-26-23-27(47-12-11-46(31(23)44-32)14-16-5-3-9-42-29(16)40)24(33(36,37)38)22(25(26)35)17-7-8-19(34)28-21(17)18(13-39)30(41)49-28;1-3-2/h3,5,7-9,15,20H,4,6,10-12,14,41H2,1-2H3,(H2,40,42);1-2H3.

What are the key properties of 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-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;methoxymethane?

2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-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;methoxymethane has a molecular weight of 742.78 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-[1-(1-methylpyrrolidin-2-yl)ethoxy]-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;methoxymethane is sourced from PubChem (CID 176663905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).