2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-3-(oxan-4-yl)propyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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

C44H44F6N8O3S — CID 176663868

About 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-3-(oxan-4-yl)propyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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-3-pyridinyl)-3-(oxan-4-yl)propyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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 176663868) has the molecular formula C44H44F6N8O3S and a molecular weight of 878.94 g/mol. Its IUPAC name is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-3-(oxan-4-yl)propyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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-3-pyridinyl)-3-(oxan-4-yl)propyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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: 176663868
• Molecular Formula: C44H44F6N8O3S
• Molecular Weight: 878.94 g/mol
• Exact Mass: 878.32
• IUPAC Name: 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-3-(oxan-4-yl)propyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)c4c5c(nc(OCC6(CN7CCC(=CF)CC7)CC6)nc5c3F)N([C@H](CCC3CCOCC3)c3cccnc3N)CCO4)c12
• InChI: InChI=1S/C44H44F6N8O3S/c45-20-25-7-14-57(15-8-25)22-43(11-12-43)23-61-42-55-36-33-37(34(44(48,49)50)32(35(36)47)27-4-5-29(46)38-31(27)28(21-51)40(53)62-38)60-19-16-58(41(33)56-42)30(26-2-1-13-54-39(26)52)6-3-24-9-17-59-18-10-24/h1-2,4-5,13,20,24,30H,3,6-12,14-19,22-23,53H2,(H2,52,54)/t30-/m1/s1
• InChIKey: CNNFZIIKEOLRSP-SSEXGKCCSA-N
• XLogP: 9.49
• TPSA: 148.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.94
LogP ≤ 5	9.49
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)-3-(oxan-4-yl)propyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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-3-pyridinyl)-3-(oxan-4-yl)propyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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 176663868) is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-3-(oxan-4-yl)propyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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-3-pyridinyl)-3-(oxan-4-yl)propyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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-3-pyridinyl)-3-(oxan-4-yl)propyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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 N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)c4c5c(nc(OCC6(CN7CCC(=CF)CC7)CC6)nc5c3F)N([C@H](CCC3CCOCC3)c3cccnc3N)CCO4)c12.

What is the InChIKey of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-3-(oxan-4-yl)propyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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 CNNFZIIKEOLRSP-SSEXGKCCSA-N. The full InChI is InChI=1S/C44H44F6N8O3S/c45-20-25-7-14-57(15-8-25)22-43(11-12-43)23-61-42-55-36-33-37(34(44(48,49)50)32(35(36)47)27-4-5-29(46)38-31(27)28(21-51)40(53)62-38)60-19-16-58(41(33)56-42)30(26-2-1-13-54-39(26)52)6-3-24-9-17-59-18-10-24/h1-2,4-5,13,20,24,30H,3,6-12,14-19,22-23,53H2,(H2,52,54)/t30-/m1/s1.

What are the key properties of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-3-(oxan-4-yl)propyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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-3-pyridinyl)-3-(oxan-4-yl)propyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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 878.94 g/mol, XLogP of 9.49, 11 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)-3-(oxan-4-yl)propyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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 176663868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).