2-amino-4-[8-chloro-13-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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

C37H38ClF3N8O3S — CID 176725023

About 2-amino-4-[8-chloro-13-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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 176725023) has the molecular formula C37H38ClF3N8O3S and a molecular weight of 767.28 g/mol. Its IUPAC name is 2-amino-4-[8-chloro-13-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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: 176725023
• Molecular Formula: C37H38ClF3N8O3S
• Molecular Weight: 767.28 g/mol
• Exact Mass: 766.24
• IUPAC Name: 2-amino-4-[8-chloro-13-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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: CN(C)C/C=C/C(=O)N1CCC(N2CCOc3c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc2c34)C1
• InChI: InChI=1S/C37H38ClF3N8O3S/c1-46(2)10-3-5-25(50)47-12-8-21(18-47)49-13-14-51-32-28-31(44-36(45-35(28)49)52-19-37-9-4-11-48(37)17-20(39)15-37)30(41)27(29(32)38)22-6-7-24(40)33-26(22)23(16-42)34(43)53-33/h3,5-7,20-21H,4,8-15,17-19,43H2,1-2H3/b5-3+/t20-,21?,37+/m1/s1
• InChIKey: OKXLMTUEPHWYMM-CLGQUCQZSA-N
• XLogP: 5.77
• TPSA: 124.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.28
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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 176725023) is 2-amino-4-[8-chloro-13-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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 CN(C)C/C=C/C(=O)N1CCC(N2CCOc3c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc2c34)C1.

What is the InChIKey of 2-amino-4-[8-chloro-13-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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 OKXLMTUEPHWYMM-CLGQUCQZSA-N. The full InChI is InChI=1S/C37H38ClF3N8O3S/c1-46(2)10-3-5-25(50)47-12-8-21(18-47)49-13-14-51-32-28-31(44-36(45-35(28)49)52-19-37-9-4-11-48(37)17-20(39)15-37)30(41)27(29(32)38)22-6-7-24(40)33-26(22)23(16-42)34(43)53-33/h3,5-7,20-21H,4,8-15,17-19,43H2,1-2H3/b5-3+/t20-,21?,37+/m1/s1.

What are the key properties of 2-amino-4-[8-chloro-13-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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 767.28 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[8-chloro-13-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-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 176725023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).