2-amino-4-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C38H38ClF3N8O3S — CID 172628059

About 2-amino-4-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 172628059) has the molecular formula C38H38ClF3N8O3S and a molecular weight of 779.29 g/mol. Its IUPAC name is 2-amino-4-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 172628059
• Molecular Formula: C38H38ClF3N8O3S
• Molecular Weight: 779.29 g/mol
• Exact Mass: 778.24
• IUPAC Name: 2-amino-4-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CN1[C@H](C2CC2)[C@@H]1C(=O)N1CC(CN2CCOc3c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc2c34)C1
• InChI: InChI=1S/C38H38ClF3N8O3S/c1-47-30(19-3-4-19)31(47)36(51)49-14-18(15-49)13-48-9-10-52-32-26-29(45-37(46-35(26)48)53-17-38-7-2-8-50(38)16-20(40)11-38)28(42)25(27(32)39)21-5-6-23(41)33-24(21)22(12-43)34(44)54-33/h5-6,18-20,30-31H,2-4,7-11,13-17,44H2,1H3/t20-,30-,31-,38+,47?/m1/s1
• InChIKey: GAHMJLJMXRXBAY-NAUQMWJLSA-N
• XLogP: 5.60
• TPSA: 123.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.29
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
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-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 172628059) is 2-amino-4-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CN1[C@H](C2CC2)[C@@H]1C(=O)N1CC(CN2CCOc3c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc2c34)C1.

What is the InChIKey of 2-amino-4-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is GAHMJLJMXRXBAY-NAUQMWJLSA-N. The full InChI is InChI=1S/C38H38ClF3N8O3S/c1-47-30(19-3-4-19)31(47)36(51)49-14-18(15-49)13-48-9-10-52-32-26-29(45-37(46-35(26)48)53-17-38-7-2-8-50(38)16-20(40)11-38)28(42)25(27(32)39)21-5-6-23(41)33-24(21)22(12-43)34(44)54-33/h5-6,18-20,30-31H,2-4,7-11,13-17,44H2,1H3/t20-,30-,31-,38+,47?/m1/s1.

What are the key properties of 2-amino-4-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 779.29 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 172628059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).