2-amino-4-[13-[(1R)-1-(2-amino-5-methyl-3-pyridinyl)-3-morpholin-4-ylpropyl]-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;1-methyl-2-(2-methylpropyl)pyrrolidine

C43H50F5N9O3S — CID 176664431

About 2-amino-4-[13-[(1R)-1-(2-amino-5-methyl-3-pyridinyl)-3-morpholin-4-ylpropyl]-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;1-methyl-2-(2-methylpropyl)pyrrolidine

2-amino-4-[13-[(1R)-1-(2-amino-5-methyl-3-pyridinyl)-3-morpholin-4-ylpropyl]-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;1-methyl-2-(2-methylpropyl)pyrrolidine (PubChem CID 176664431) has the molecular formula C43H50F5N9O3S and a molecular weight of 867.99 g/mol. Its IUPAC name is 2-amino-4-[13-[(1R)-1-(2-amino-5-methyl-3-pyridinyl)-3-morpholin-4-ylpropyl]-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;1-methyl-2-(2-methylpropyl)pyrrolidine.

Molecular Properties

• Compound Name: 2-amino-4-[13-[(1R)-1-(2-amino-5-methyl-3-pyridinyl)-3-morpholin-4-ylpropyl]-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;1-methyl-2-(2-methylpropyl)pyrrolidine
• PubChem CID: 176664431
• Molecular Formula: C43H50F5N9O3S
• Molecular Weight: 867.99 g/mol
• Exact Mass: 867.37
• IUPAC Name: 2-amino-4-[13-[(1R)-1-(2-amino-5-methyl-3-pyridinyl)-3-morpholin-4-ylpropyl]-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;1-methyl-2-(2-methylpropyl)pyrrolidine
• SMILES: CC(C)CC1CCCN1C.COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2[C@H](CCN1CCOCC1)c1cc(C)cnc1N
• InChI: InChI=1S/C34H31F5N8O3S.C9H19N/c1-16-13-18(30(41)43-15-16)21(5-6-46-7-10-49-11-8-46)47-9-12-50-28-24-27(44-33(48-2)45-32(24)47)26(36)23(25(28)34(37,38)39)17-3-4-20(35)29-22(17)19(14-40)31(42)51-29;1-8(2)7-9-5-4-6-10(9)3/h3-4,13,15,21H,5-12,42H2,1-2H3,(H2,41,43);8-9H,4-7H2,1-3H3/t21-;/m1./s1
• InChIKey: LFAAFRIHGUKOFG-ZMBIFBSDSA-N
• XLogP: 8.35
• TPSA: 151.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.99
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-5-methyl-3-pyridinyl)-3-morpholin-4-ylpropyl]-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;1-methyl-2-(2-methylpropyl)pyrrolidine?

The IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-5-methyl-3-pyridinyl)-3-morpholin-4-ylpropyl]-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;1-methyl-2-(2-methylpropyl)pyrrolidine (CID 176664431) is 2-amino-4-[13-[(1R)-1-(2-amino-5-methyl-3-pyridinyl)-3-morpholin-4-ylpropyl]-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;1-methyl-2-(2-methylpropyl)pyrrolidine.

What is the SMILES notation for 2-amino-4-[13-[(1R)-1-(2-amino-5-methyl-3-pyridinyl)-3-morpholin-4-ylpropyl]-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;1-methyl-2-(2-methylpropyl)pyrrolidine?

The canonical SMILES for 2-amino-4-[13-[(1R)-1-(2-amino-5-methyl-3-pyridinyl)-3-morpholin-4-ylpropyl]-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;1-methyl-2-(2-methylpropyl)pyrrolidine is CC(C)CC1CCCN1C.COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2[C@H](CCN1CCOCC1)c1cc(C)cnc1N.

What is the InChIKey of 2-amino-4-[13-[(1R)-1-(2-amino-5-methyl-3-pyridinyl)-3-morpholin-4-ylpropyl]-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;1-methyl-2-(2-methylpropyl)pyrrolidine?

The InChIKey is LFAAFRIHGUKOFG-ZMBIFBSDSA-N. The full InChI is InChI=1S/C34H31F5N8O3S.C9H19N/c1-16-13-18(30(41)43-15-16)21(5-6-46-7-10-49-11-8-46)47-9-12-50-28-24-27(44-33(48-2)45-32(24)47)26(36)23(25(28)34(37,38)39)17-3-4-20(35)29-22(17)19(14-40)31(42)51-29;1-8(2)7-9-5-4-6-10(9)3/h3-4,13,15,21H,5-12,42H2,1-2H3,(H2,41,43);8-9H,4-7H2,1-3H3/t21-;/m1./s1.

What are the key properties of 2-amino-4-[13-[(1R)-1-(2-amino-5-methyl-3-pyridinyl)-3-morpholin-4-ylpropyl]-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;1-methyl-2-(2-methylpropyl)pyrrolidine?

2-amino-4-[13-[(1R)-1-(2-amino-5-methyl-3-pyridinyl)-3-morpholin-4-ylpropyl]-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;1-methyl-2-(2-methylpropyl)pyrrolidine has a molecular weight of 867.99 g/mol, XLogP of 8.35, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[(1R)-1-(2-amino-5-methyl-3-pyridinyl)-3-morpholin-4-ylpropyl]-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;1-methyl-2-(2-methylpropyl)pyrrolidine is sourced from PubChem (CID 176664431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).