N-[(5R)-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]-7-methyl-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-3-yl]cyclopropanecarboxamide

C35H33ClF3N7O3S — CID 175612667

About N-[(5R)-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]-7-methyl-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-3-yl]cyclopropanecarboxamide

N-[(5R)-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]-7-methyl-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-3-yl]cyclopropanecarboxamide (PubChem CID 175612667) has the molecular formula C35H33ClF3N7O3S and a molecular weight of 724.21 g/mol. Its IUPAC name is N-[(5R)-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]-7-methyl-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(5R)-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]-7-methyl-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-3-yl]cyclopropanecarboxamide
• PubChem CID: 175612667
• Molecular Formula: C35H33ClF3N7O3S
• Molecular Weight: 724.21 g/mol
• Exact Mass: 723.20
• IUPAC Name: N-[(5R)-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]-7-methyl-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-3-yl]cyclopropanecarboxamide
• SMILES: CC1C[C@H]2CC(NC(=O)C3CC3)N2c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c(c23)O1
• InChI: InChI=1S/C35H33ClF3N7O3S/c1-15-9-18-10-22(42-33(47)16-3-4-16)46(18)32-25-28(43-34(44-32)48-14-35-7-2-8-45(35)13-17(37)11-35)27(39)24(26(36)29(25)49-15)19-5-6-21(38)30-23(19)20(12-40)31(41)50-30/h5-6,15-18,22H,2-4,7-11,13-14,41H2,1H3,(H,42,47)/t15?,17-,18+,22?,35+/m1/s1
• InChIKey: SANBHFYISWWJAH-MXTVGMIQSA-N
• XLogP: 6.45
• TPSA: 129.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.21
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-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]-7-methyl-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(5R)-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]-7-methyl-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-3-yl]cyclopropanecarboxamide (CID 175612667) is N-[(5R)-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]-7-methyl-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(5R)-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]-7-methyl-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(5R)-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]-7-methyl-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-3-yl]cyclopropanecarboxamide is CC1C[C@H]2CC(NC(=O)C3CC3)N2c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c(c23)O1.

What is the InChIKey of N-[(5R)-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]-7-methyl-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-3-yl]cyclopropanecarboxamide?

The InChIKey is SANBHFYISWWJAH-MXTVGMIQSA-N. The full InChI is InChI=1S/C35H33ClF3N7O3S/c1-15-9-18-10-22(42-33(47)16-3-4-16)46(18)32-25-28(43-34(44-32)48-14-35-7-2-8-45(35)13-17(37)11-35)27(39)24(26(36)29(25)49-15)19-5-6-21(38)30-23(19)20(12-40)31(41)50-30/h5-6,15-18,22H,2-4,7-11,13-14,41H2,1H3,(H,42,47)/t15?,17-,18+,22?,35+/m1/s1.

What are the key properties of N-[(5R)-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]-7-methyl-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-3-yl]cyclopropanecarboxamide?

N-[(5R)-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]-7-methyl-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-3-yl]cyclopropanecarboxamide has a molecular weight of 724.21 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-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]-7-methyl-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 175612667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).