2-amino-4-[11-chloro-5-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C38H38ClF3N8O3S — CID 175614977

About 2-amino-4-[11-chloro-5-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[11-chloro-5-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175614977) has the molecular formula C38H38ClF3N8O3S and a molecular weight of 779.29 g/mol. Its IUPAC name is 2-amino-4-[11-chloro-5-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[11-chloro-5-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175614977
• Molecular Formula: C38H38ClF3N8O3S
• Molecular Weight: 779.29 g/mol
• Exact Mass: 778.24
• IUPAC Name: 2-amino-4-[11-chloro-5-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CN1c2nc(OCC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c(c23)OCC2CN(C(=O)[C@@H]3N[C@H]3C3CC3)CC21
• InChI: InChI=1S/C38H38ClF3N8O3S/c1-48-23-15-49(36(51)31-29(45-31)17-3-4-17)13-18(23)16-53-32-26-30(46-37(47-35(26)48)52-10-8-38-7-2-9-50(38)14-19(40)11-38)28(42)25(27(32)39)20-5-6-22(41)33-24(20)21(12-43)34(44)54-33/h5-6,17-19,23,29,31,45H,2-4,7-11,13-16,44H2,1H3/t18?,19-,23?,29+,31-,38-/m1/s1
• InChIKey: ASBDMUBHKSZXHF-LABGCQAPSA-N
• XLogP: 5.65
• TPSA: 142.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.29
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[11-chloro-5-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[11-chloro-5-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175614977) is 2-amino-4-[11-chloro-5-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[11-chloro-5-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[11-chloro-5-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CN1c2nc(OCC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c(c23)OCC2CN(C(=O)[C@@H]3N[C@H]3C3CC3)CC21.

What is the InChIKey of 2-amino-4-[11-chloro-5-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is ASBDMUBHKSZXHF-LABGCQAPSA-N. The full InChI is InChI=1S/C38H38ClF3N8O3S/c1-48-23-15-49(36(51)31-29(45-31)17-3-4-17)13-18(23)16-53-32-26-30(46-37(47-35(26)48)52-10-8-38-7-2-9-50(38)14-19(40)11-38)28(42)25(27(32)39)20-5-6-22(41)33-24(20)21(12-43)34(44)54-33/h5-6,17-19,23,29,31,45H,2-4,7-11,13-16,44H2,1H3/t18?,19-,23?,29+,31-,38-/m1/s1.

What are the key properties of 2-amino-4-[11-chloro-5-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[11-chloro-5-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 779.29 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[11-chloro-5-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-2-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175614977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).