(2R,3S)-N-[12-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-4-yl]-3-cyclopropyl-1-methylsulfonylaziridine-2-carboxamide

C38H38ClF3N8O5S2 — CID 171756243

About (2R,3S)-N-[12-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-4-yl]-3-cyclopropyl-1-methylsulfonylaziridine-2-carboxamide

(2R,3S)-N-[12-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-4-yl]-3-cyclopropyl-1-methylsulfonylaziridine-2-carboxamide (PubChem CID 171756243) has the molecular formula C38H38ClF3N8O5S2 and a molecular weight of 843.35 g/mol. Its IUPAC name is (2R,3S)-N-[12-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-4-yl]-3-cyclopropyl-1-methylsulfonylaziridine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[12-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-4-yl]-3-cyclopropyl-1-methylsulfonylaziridine-2-carboxamide
• PubChem CID: 171756243
• Molecular Formula: C38H38ClF3N8O5S2
• Molecular Weight: 843.35 g/mol
• Exact Mass: 842.20
• IUPAC Name: (2R,3S)-N-[12-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-4-yl]-3-cyclopropyl-1-methylsulfonylaziridine-2-carboxamide
• SMILES: CS(=O)(=O)N1[C@@H](C(=O)NC2CC3CCOc4c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c5nc(OC[C@@]67CCCN6C[C@H](F)C7)nc(c45)N3C2)[C@@H]1C1CC1
• InChI: InChI=1S/C38H38ClF3N8O5S2/c1-57(52,53)50-30(17-3-4-17)31(50)36(51)45-19-11-20-7-10-54-32-26-29(28(42)25(27(32)39)21-5-6-23(41)33-24(21)22(13-43)34(44)56-33)46-37(47-35(26)49(20)15-19)55-16-38-8-2-9-48(38)14-18(40)12-38/h5-6,17-20,30-31H,2-4,7-12,14-16,44H2,1H3,(H,45,51)/t18-,19?,20?,30+,31-,38+,50?/m1/s1
• InChIKey: BLXCBUBRDKEVTD-PFASRKDISA-N
• XLogP: 5.12
• TPSA: 166.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.35
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[12-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-4-yl]-3-cyclopropyl-1-methylsulfonylaziridine-2-carboxamide?

The IUPAC name of (2R,3S)-N-[12-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-4-yl]-3-cyclopropyl-1-methylsulfonylaziridine-2-carboxamide (CID 171756243) is (2R,3S)-N-[12-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-4-yl]-3-cyclopropyl-1-methylsulfonylaziridine-2-carboxamide.

What is the SMILES notation for (2R,3S)-N-[12-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-4-yl]-3-cyclopropyl-1-methylsulfonylaziridine-2-carboxamide?

The canonical SMILES for (2R,3S)-N-[12-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-4-yl]-3-cyclopropyl-1-methylsulfonylaziridine-2-carboxamide is CS(=O)(=O)N1[C@@H](C(=O)NC2CC3CCOc4c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c5nc(OC[C@@]67CCCN6C[C@H](F)C7)nc(c45)N3C2)[C@@H]1C1CC1.

What is the InChIKey of (2R,3S)-N-[12-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-4-yl]-3-cyclopropyl-1-methylsulfonylaziridine-2-carboxamide?

The InChIKey is BLXCBUBRDKEVTD-PFASRKDISA-N. The full InChI is InChI=1S/C38H38ClF3N8O5S2/c1-57(52,53)50-30(17-3-4-17)31(50)36(51)45-19-11-20-7-10-54-32-26-29(28(42)25(27(32)39)21-5-6-23(41)33-24(21)22(13-43)34(44)56-33)46-37(47-35(26)49(20)15-19)55-16-38-8-2-9-48(38)14-18(40)12-38/h5-6,17-20,30-31H,2-4,7-12,14-16,44H2,1H3,(H,45,51)/t18-,19?,20?,30+,31-,38+,50?/m1/s1.

What are the key properties of (2R,3S)-N-[12-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-4-yl]-3-cyclopropyl-1-methylsulfonylaziridine-2-carboxamide?

(2R,3S)-N-[12-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-4-yl]-3-cyclopropyl-1-methylsulfonylaziridine-2-carboxamide has a molecular weight of 843.35 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[12-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-4-yl]-3-cyclopropyl-1-methylsulfonylaziridine-2-carboxamide is sourced from PubChem (CID 171756243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).