2-amino-4-[12-chloro-5-[(2R,3S)-3-cyclopropyl-1-methylsulfonylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C39H41ClF2N8O5S2 — CID 175612879

About 2-amino-4-[12-chloro-5-[(2R,3S)-3-cyclopropyl-1-methylsulfonylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[12-chloro-5-[(2R,3S)-3-cyclopropyl-1-methylsulfonylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175612879) has the molecular formula C39H41ClF2N8O5S2 and a molecular weight of 839.39 g/mol. Its IUPAC name is 2-amino-4-[12-chloro-5-[(2R,3S)-3-cyclopropyl-1-methylsulfonylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[12-chloro-5-[(2R,3S)-3-cyclopropyl-1-methylsulfonylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175612879
• Molecular Formula: C39H41ClF2N8O5S2
• Molecular Weight: 839.39 g/mol
• Exact Mass: 838.23
• IUPAC Name: 2-amino-4-[12-chloro-5-[(2R,3S)-3-cyclopropyl-1-methylsulfonylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H]1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n2)OCC2CCN(C(=O)[C@H]4[C@H](C5CC5)N4S(C)(=O)=O)CCN32)C1
• InChI: InChI=1S/C39H41ClF2N8O5S2/c1-19-14-39(9-3-10-48(39)16-19)18-55-38-45-30-27-33(28(40)26(29(30)42)22-6-7-24(41)34-25(22)23(15-43)35(44)56-34)54-17-21-8-11-47(12-13-49(21)36(27)46-38)37(51)32-31(20-4-5-20)50(32)57(2,52)53/h6-7,19-21,31-32H,3-5,8-14,16-18,44H2,1-2H3/t19-,21?,31+,32-,39+,50?/m1/s1
• InChIKey: CKGSQIHAISNCLV-DYGCELIUSA-N
• XLogP: 5.37
• TPSA: 157.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.39
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[12-chloro-5-[(2R,3S)-3-cyclopropyl-1-methylsulfonylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[12-chloro-5-[(2R,3S)-3-cyclopropyl-1-methylsulfonylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175612879) is 2-amino-4-[12-chloro-5-[(2R,3S)-3-cyclopropyl-1-methylsulfonylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[12-chloro-5-[(2R,3S)-3-cyclopropyl-1-methylsulfonylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[12-chloro-5-[(2R,3S)-3-cyclopropyl-1-methylsulfonylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@H]1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n2)OCC2CCN(C(=O)[C@H]4[C@H](C5CC5)N4S(C)(=O)=O)CCN32)C1.

What is the InChIKey of 2-amino-4-[12-chloro-5-[(2R,3S)-3-cyclopropyl-1-methylsulfonylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is CKGSQIHAISNCLV-DYGCELIUSA-N. The full InChI is InChI=1S/C39H41ClF2N8O5S2/c1-19-14-39(9-3-10-48(39)16-19)18-55-38-45-30-27-33(28(40)26(29(30)42)22-6-7-24(41)34-25(22)23(15-43)35(44)56-34)54-17-21-8-11-47(12-13-49(21)36(27)46-38)37(51)32-31(20-4-5-20)50(32)57(2,52)53/h6-7,19-21,31-32H,3-5,8-14,16-18,44H2,1-2H3/t19-,21?,31+,32-,39+,50?/m1/s1.

What are the key properties of 2-amino-4-[12-chloro-5-[(2R,3S)-3-cyclopropyl-1-methylsulfonylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[12-chloro-5-[(2R,3S)-3-cyclopropyl-1-methylsulfonylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 839.39 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[12-chloro-5-[(2R,3S)-3-cyclopropyl-1-methylsulfonylaziridine-2-carbonyl]-14-fluoro-17-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175612879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).