4-[13-[1-(2-amino-3-pyridinyl)-2,2-difluoroethyl]-8-chloro-3-[(1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl)methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile

C39H35ClF6N8O2S — CID 177366443

About 4-[13-[1-(2-amino-3-pyridinyl)-2,2-difluoroethyl]-8-chloro-3-[(1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl)methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile

4-[13-[1-(2-amino-3-pyridinyl)-2,2-difluoroethyl]-8-chloro-3-[(1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl)methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile (PubChem CID 177366443) has the molecular formula C39H35ClF6N8O2S and a molecular weight of 829.27 g/mol. Its IUPAC name is 4-[13-[1-(2-amino-3-pyridinyl)-2,2-difluoroethyl]-8-chloro-3-[(1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl)methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[13-[1-(2-amino-3-pyridinyl)-2,2-difluoroethyl]-8-chloro-3-[(1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl)methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile
• PubChem CID: 177366443
• Molecular Formula: C39H35ClF6N8O2S
• Molecular Weight: 829.27 g/mol
• Exact Mass: 828.22
• IUPAC Name: 4-[13-[1-(2-amino-3-pyridinyl)-2,2-difluoroethyl]-8-chloro-3-[(1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl)methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)Nc1sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6CC6(C7)CC6(F)F)nc5c3F)N(C(c3cccnc3N)C(F)F)CCO4)c2c1C#N
• InChI: InChI=1S/C39H35ClF6N8O2S/c1-18(2)50-35-21(13-47)23-19(6-7-22(41)31(23)57-35)24-26(40)30-25-28(27(24)42)51-36(56-17-38-8-4-10-53(38)16-37(14-38)15-39(37,45)46)52-34(25)54(11-12-55-30)29(32(43)44)20-5-3-9-49-33(20)48/h3,5-7,9,18,29,32,50H,4,8,10-12,14-17H2,1-2H3,(H2,48,49)
• InChIKey: GBRPWRGTBJXKDK-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 125.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.27
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[13-[1-(2-amino-3-pyridinyl)-2,2-difluoroethyl]-8-chloro-3-[(1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl)methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile?

The IUPAC name of 4-[13-[1-(2-amino-3-pyridinyl)-2,2-difluoroethyl]-8-chloro-3-[(1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl)methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile (CID 177366443) is 4-[13-[1-(2-amino-3-pyridinyl)-2,2-difluoroethyl]-8-chloro-3-[(1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl)methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 4-[13-[1-(2-amino-3-pyridinyl)-2,2-difluoroethyl]-8-chloro-3-[(1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl)methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 4-[13-[1-(2-amino-3-pyridinyl)-2,2-difluoroethyl]-8-chloro-3-[(1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl)methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile is CC(C)Nc1sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6CC6(C7)CC6(F)F)nc5c3F)N(C(c3cccnc3N)C(F)F)CCO4)c2c1C#N.

What is the InChIKey of 4-[13-[1-(2-amino-3-pyridinyl)-2,2-difluoroethyl]-8-chloro-3-[(1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl)methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile?

The InChIKey is GBRPWRGTBJXKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35ClF6N8O2S/c1-18(2)50-35-21(13-47)23-19(6-7-22(41)31(23)57-35)24-26(40)30-25-28(27(24)42)51-36(56-17-38-8-4-10-53(38)16-37(14-38)15-39(37,45)46)52-34(25)54(11-12-55-30)29(32(43)44)20-5-3-9-49-33(20)48/h3,5-7,9,18,29,32,50H,4,8,10-12,14-17H2,1-2H3,(H2,48,49).

What are the key properties of 4-[13-[1-(2-amino-3-pyridinyl)-2,2-difluoroethyl]-8-chloro-3-[(1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl)methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile?

4-[13-[1-(2-amino-3-pyridinyl)-2,2-difluoroethyl]-8-chloro-3-[(1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl)methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile has a molecular weight of 829.27 g/mol, XLogP of 8.96, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-[1-(2-amino-3-pyridinyl)-2,2-difluoroethyl]-8-chloro-3-[(1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl)methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177366443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).