(2R)-N-[(4R,6S)-11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-4-yl]aziridine-2-carboxamide

C33H30ClF3N8O3S — CID 170771813

About (2R)-N-[(4R,6S)-11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-4-yl]aziridine-2-carboxamide

(2R)-N-[(4R,6S)-11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-4-yl]aziridine-2-carboxamide (PubChem CID 170771813) has the molecular formula C33H30ClF3N8O3S and a molecular weight of 711.17 g/mol. Its IUPAC name is (2R)-N-[(4R,6S)-11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-4-yl]aziridine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(4R,6S)-11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-4-yl]aziridine-2-carboxamide
• PubChem CID: 170771813
• Molecular Formula: C33H30ClF3N8O3S
• Molecular Weight: 711.17 g/mol
• Exact Mass: 710.18
• IUPAC Name: (2R)-N-[(4R,6S)-11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-4-yl]aziridine-2-carboxamide
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H](NC(=O)[C@H]5CN5)C[C@H]3CO4)c12
• InChI: InChI=1S/C33H30ClF3N8O3S/c34-24-22(17-2-3-19(36)28-21(17)18(8-38)29(39)49-28)25(37)26-23-27(24)47-12-16-6-15(41-31(46)20-9-40-20)11-45(16)30(23)43-32(42-26)48-13-33-4-1-5-44(33)10-14(35)7-33/h2-3,14-16,20,40H,1,4-7,9-13,39H2,(H,41,46)/t14-,15-,16+,20-,33+/m1/s1
• InChIKey: UOUBDOGVXMPRGP-OMKGWLCISA-N
• XLogP: 4.28
• TPSA: 151.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.17
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4R,6S)-11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-4-yl]aziridine-2-carboxamide?

The IUPAC name of (2R)-N-[(4R,6S)-11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-4-yl]aziridine-2-carboxamide (CID 170771813) is (2R)-N-[(4R,6S)-11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-4-yl]aziridine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(4R,6S)-11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-4-yl]aziridine-2-carboxamide?

The canonical SMILES for (2R)-N-[(4R,6S)-11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-4-yl]aziridine-2-carboxamide is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H](NC(=O)[C@H]5CN5)C[C@H]3CO4)c12.

What is the InChIKey of (2R)-N-[(4R,6S)-11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-4-yl]aziridine-2-carboxamide?

The InChIKey is UOUBDOGVXMPRGP-OMKGWLCISA-N. The full InChI is InChI=1S/C33H30ClF3N8O3S/c34-24-22(17-2-3-19(36)28-21(17)18(8-38)29(39)49-28)25(37)26-23-27(24)47-12-16-6-15(41-31(46)20-9-40-20)11-45(16)30(23)43-32(42-26)48-13-33-4-1-5-44(33)10-14(35)7-33/h2-3,14-16,20,40H,1,4-7,9-13,39H2,(H,41,46)/t14-,15-,16+,20-,33+/m1/s1.

What are the key properties of (2R)-N-[(4R,6S)-11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-4-yl]aziridine-2-carboxamide?

(2R)-N-[(4R,6S)-11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-4-yl]aziridine-2-carboxamide has a molecular weight of 711.17 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(4R,6S)-11-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-4-yl]aziridine-2-carboxamide is sourced from PubChem (CID 170771813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).