2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpropyl)-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C₃₆H₃₇ClF₃N₇O₃S — CID 170771781

About 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpropyl)-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpropyl)-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170771781) has the molecular formula C₃₆H₃₇ClF₃N₇O₃S and a molecular weight of 740.25 g/mol. Its IUPAC name is 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpropyl)-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpropyl)-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170771781
• Molecular Formula: C₃₆H₃₇ClF₃N₇O₃S
• Molecular Weight: 740.25 g/mol
• Exact Mass: 739.23
• IUPAC Name: 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpropyl)-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)CN1CCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)c(c34)OCCC2CC1=O
• InChI: InChI=1S/C36H37ClF3N7O3S/c1-18(2)15-45-9-10-47-20(12-24(45)48)6-11-49-31-27-30(43-35(44-34(27)47)50-17-36-7-3-8-46(36)16-19(38)13-36)29(40)26(28(31)37)21-4-5-23(39)32-25(21)22(14-41)33(42)51-32/h4-5,18-20H,3,6-13,15-17,42H2,1-2H3/t19-,20?,36+/m1/s1
• InChIKey: VZSXHJDCYUJIDT-QEBHOWFVSA-N
• XLogP: 6.70
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.25
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpropyl)-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpropyl)-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170771781) is 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpropyl)-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpropyl)-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpropyl)-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC(C)CN1CCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)c(c34)OCCC2CC1=O.

What is the InChIKey of 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpropyl)-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is VZSXHJDCYUJIDT-QEBHOWFVSA-N. The full InChI is InChI=1S/C36H37ClF3N7O3S/c1-18(2)15-45-9-10-47-20(12-24(45)48)6-11-49-31-27-30(43-35(44-34(27)47)50-17-36-7-3-8-46(36)16-19(38)13-36)29(40)26(28(31)37)21-4-5-23(39)32-25(21)22(14-41)33(42)51-32/h4-5,18-20H,3,6-13,15-17,42H2,1-2H3/t19-,20?,36+/m1/s1.

What are the key properties of 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpropyl)-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpropyl)-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 740.25 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpropyl)-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170771781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170771781 — identifiers, structure, computed properties (public domain)

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