(2R)-N-[11-chloro-12-(3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-cyclopropylaziridine-2-carboxamide

C37H35ClF3N7O3S — CID 175614701

About (2R)-N-[11-chloro-12-(3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-cyclopropylaziridine-2-carboxamide

(2R)-N-[11-chloro-12-(3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-cyclopropylaziridine-2-carboxamide (PubChem CID 175614701) has the molecular formula C37H35ClF3N7O3S and a molecular weight of 750.25 g/mol. Its IUPAC name is (2R)-N-[11-chloro-12-(3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-cyclopropylaziridine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[11-chloro-12-(3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-cyclopropylaziridine-2-carboxamide
• PubChem CID: 175614701
• Molecular Formula: C37H35ClF3N7O3S
• Molecular Weight: 750.25 g/mol
• Exact Mass: 749.22
• IUPAC Name: (2R)-N-[11-chloro-12-(3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-cyclopropylaziridine-2-carboxamide
• SMILES: N#Cc1csc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCC(NC(=O)[C@@H]5NC5C5CC5)CC3CO4)c12
• InChI: InChI=1S/C37H35ClF3N7O3S/c38-27-25(22-4-5-23(40)33-24(22)18(12-42)15-52-33)28(41)30-26-32(27)50-14-21-10-20(43-35(49)31-29(44-31)17-2-3-17)6-9-48(21)34(26)46-36(45-30)51-16-37-7-1-8-47(37)13-19(39)11-37/h4-5,15,17,19-21,29,31,44H,1-3,6-11,13-14,16H2,(H,43,49)/t19-,20?,21?,29?,31-,37+/m1/s1
• InChIKey: VTSIOOJUDPWBHT-UTVQXAJDSA-N
• XLogP: 5.87
• TPSA: 125.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.25
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[11-chloro-12-(3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-cyclopropylaziridine-2-carboxamide?

The IUPAC name of (2R)-N-[11-chloro-12-(3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-cyclopropylaziridine-2-carboxamide (CID 175614701) is (2R)-N-[11-chloro-12-(3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-cyclopropylaziridine-2-carboxamide.

What is the SMILES notation for (2R)-N-[11-chloro-12-(3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-cyclopropylaziridine-2-carboxamide?

The canonical SMILES for (2R)-N-[11-chloro-12-(3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-cyclopropylaziridine-2-carboxamide is N#Cc1csc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCC(NC(=O)[C@@H]5NC5C5CC5)CC3CO4)c12.

What is the InChIKey of (2R)-N-[11-chloro-12-(3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-cyclopropylaziridine-2-carboxamide?

The InChIKey is VTSIOOJUDPWBHT-UTVQXAJDSA-N. The full InChI is InChI=1S/C37H35ClF3N7O3S/c38-27-25(22-4-5-23(40)33-24(22)18(12-42)15-52-33)28(41)30-26-32(27)50-14-21-10-20(43-35(49)31-29(44-31)17-2-3-17)6-9-48(21)34(26)46-36(45-30)51-16-37-7-1-8-47(37)13-19(39)11-37/h4-5,15,17,19-21,29,31,44H,1-3,6-11,13-14,16H2,(H,43,49)/t19-,20?,21?,29?,31-,37+/m1/s1.

What are the key properties of (2R)-N-[11-chloro-12-(3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-cyclopropylaziridine-2-carboxamide?

(2R)-N-[11-chloro-12-(3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-cyclopropylaziridine-2-carboxamide has a molecular weight of 750.25 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[11-chloro-12-(3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-cyclopropylaziridine-2-carboxamide is sourced from PubChem (CID 175614701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).