2-amino-4-[8-chloro-13-[[1-[(E)-4,4-difluorobut-2-enoyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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

C35H31ClF5N7O3S — CID 172628096

About 2-amino-4-[8-chloro-13-[[1-[(E)-4,4-difluorobut-2-enoyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[8-chloro-13-[[1-[(E)-4,4-difluorobut-2-enoyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 172628096) has the molecular formula C35H31ClF5N7O3S and a molecular weight of 760.19 g/mol. Its IUPAC name is 2-amino-4-[8-chloro-13-[[1-[(E)-4,4-difluorobut-2-enoyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[8-chloro-13-[[1-[(E)-4,4-difluorobut-2-enoyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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: 172628096
• Molecular Formula: C35H31ClF5N7O3S
• Molecular Weight: 760.19 g/mol
• Exact Mass: 759.18
• IUPAC Name: 2-amino-4-[8-chloro-13-[[1-[(E)-4,4-difluorobut-2-enoyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CC3CN(C(=O)/C=C/C(F)F)C3)CCO4)c12
• InChI: InChI=1S/C35H31ClF5N7O3S/c36-27-25(19-2-3-21(38)31-24(19)20(11-42)32(43)52-31)28(41)29-26-30(27)50-9-8-46(12-17-13-47(14-17)23(49)5-4-22(39)40)33(26)45-34(44-29)51-16-35-6-1-7-48(35)15-18(37)10-35/h2-5,17-18,22H,1,6-10,12-16,43H2/b5-4+/t18-,35+/m1/s1
• InChIKey: LZTBQFROWMHZIW-KFFNNORYSA-N
• XLogP: 6.33
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.19
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[8-chloro-13-[[1-[(E)-4,4-difluorobut-2-enoyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[8-chloro-13-[[1-[(E)-4,4-difluorobut-2-enoyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 172628096) is 2-amino-4-[8-chloro-13-[[1-[(E)-4,4-difluorobut-2-enoyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[8-chloro-13-[[1-[(E)-4,4-difluorobut-2-enoyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[8-chloro-13-[[1-[(E)-4,4-difluorobut-2-enoyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CC3CN(C(=O)/C=C/C(F)F)C3)CCO4)c12.

What is the InChIKey of 2-amino-4-[8-chloro-13-[[1-[(E)-4,4-difluorobut-2-enoyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 LZTBQFROWMHZIW-KFFNNORYSA-N. The full InChI is InChI=1S/C35H31ClF5N7O3S/c36-27-25(19-2-3-21(38)31-24(19)20(11-42)32(43)52-31)28(41)29-26-30(27)50-9-8-46(12-17-13-47(14-17)23(49)5-4-22(39)40)33(26)45-34(44-29)51-16-35-6-1-7-48(35)15-18(37)10-35/h2-5,17-18,22H,1,6-10,12-16,43H2/b5-4+/t18-,35+/m1/s1.

What are the key properties of 2-amino-4-[8-chloro-13-[[1-[(E)-4,4-difluorobut-2-enoyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[8-chloro-13-[[1-[(E)-4,4-difluorobut-2-enoyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 760.19 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[8-chloro-13-[[1-[(E)-4,4-difluorobut-2-enoyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 172628096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).