N-[14-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-chloro-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-7-yl]methanesulfonamide

C34H35ClF3N7O4S2 — CID 175614709

About N-[14-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-chloro-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-7-yl]methanesulfonamide

N-[14-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-chloro-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-7-yl]methanesulfonamide (PubChem CID 175614709) has the molecular formula C34H35ClF3N7O4S2 and a molecular weight of 762.28 g/mol. Its IUPAC name is N-[14-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-chloro-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[14-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-chloro-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-7-yl]methanesulfonamide
• PubChem CID: 175614709
• Molecular Formula: C34H35ClF3N7O4S2
• Molecular Weight: 762.28 g/mol
• Exact Mass: 761.18
• IUPAC Name: N-[14-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-chloro-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-7-yl]methanesulfonamide
• SMILES: CS(=O)(=O)NC1CCCCN2c3nc(OCC45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)c(c34)OCCC12
• InChI: InChI=1S/C34H35ClF3N7O4S2/c1-51(46,47)43-21-5-2-3-11-45-22(21)8-12-48-29-25-28(41-33(42-32(25)45)49-16-34-9-4-10-44(34)15-17(36)13-34)27(38)24(26(29)35)18-6-7-20(37)30-23(18)19(14-39)31(40)50-30/h6-7,17,21-22,43H,2-5,8-13,15-16,40H2,1H3/t17-,21?,22?,34?/m1/s1
• InChIKey: KBPWLLWMHSRKBC-TYUXSVLSSA-N
• XLogP: 5.91
• TPSA: 146.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.28
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[14-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-chloro-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-7-yl]methanesulfonamide?

The IUPAC name of N-[14-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-chloro-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-7-yl]methanesulfonamide (CID 175614709) is N-[14-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-chloro-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-7-yl]methanesulfonamide.

What is the SMILES notation for N-[14-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-chloro-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-7-yl]methanesulfonamide?

The canonical SMILES for N-[14-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-chloro-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-7-yl]methanesulfonamide is CS(=O)(=O)NC1CCCCN2c3nc(OCC45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)c(c34)OCCC12.

What is the InChIKey of N-[14-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-chloro-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-7-yl]methanesulfonamide?

The InChIKey is KBPWLLWMHSRKBC-TYUXSVLSSA-N. The full InChI is InChI=1S/C34H35ClF3N7O4S2/c1-51(46,47)43-21-5-2-3-11-45-22(21)8-12-48-29-25-28(41-33(42-32(25)45)49-16-34-9-4-10-44(34)15-17(36)13-34)27(38)24(26(29)35)18-6-7-20(37)30-23(18)19(14-39)31(40)50-30/h6-7,17,21-22,43H,2-5,8-13,15-16,40H2,1H3/t17-,21?,22?,34?/m1/s1.

What are the key properties of N-[14-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-chloro-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-7-yl]methanesulfonamide?

N-[14-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-chloro-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-7-yl]methanesulfonamide has a molecular weight of 762.28 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[14-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-13-chloro-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-7-yl]methanesulfonamide is sourced from PubChem (CID 175614709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).