2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C36H34ClF5N8O2S — CID 176663597

About 2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176663597) has the molecular formula C36H34ClF5N8O2S and a molecular weight of 773.23 g/mol. Its IUPAC name is 2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176663597
• Molecular Formula: C36H34ClF5N8O2S
• Molecular Weight: 773.23 g/mol
• Exact Mass: 772.21
• IUPAC Name: 2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCC([C@H](CC(F)F)c1cccnc1N)N2C.FC1CC2CCCN2C1
• InChI: InChI=1S/C29H22ClF4N7O2S.C7H12FN/c1-41-16(13(8-17(32)33)11-4-3-7-38-26(11)36)10-43-24-20-23(39-29(42-2)40-28(20)41)22(34)19(21(24)30)12-5-6-15(31)25-18(12)14(9-35)27(37)44-25;8-6-4-7-2-1-3-9(7)5-6/h3-7,13,16-17H,8,10,37H2,1-2H3,(H2,36,38);6-7H,1-5H2/t13-,16?;/m1./s1
• InChIKey: MCISHTPCHYATHE-FMVIYNIGSA-N
• XLogP: 7.71
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.23
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176663597) is 2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCC([C@H](CC(F)F)c1cccnc1N)N2C.FC1CC2CCCN2C1.

What is the InChIKey of 2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is MCISHTPCHYATHE-FMVIYNIGSA-N. The full InChI is InChI=1S/C29H22ClF4N7O2S.C7H12FN/c1-41-16(13(8-17(32)33)11-4-3-7-38-26(11)36)10-43-24-20-23(39-29(42-2)40-28(20)41)22(34)19(21(24)30)12-5-6-15(31)25-18(12)14(9-35)27(37)44-25;8-6-4-7-2-1-3-9(7)5-6/h3-7,13,16-17H,8,10,37H2,1-2H3,(H2,36,38);6-7H,1-5H2/t13-,16?;/m1./s1.

What are the key properties of 2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 773.23 g/mol, XLogP of 7.71, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176663597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).