2-amino-4-[8-chloro-12-[1-(3-cyclopropylaziridine-2-carbonyl)piperidin-4-yl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C38H37ClF3N7O4S — CID 176724630

About 2-amino-4-[8-chloro-12-[1-(3-cyclopropylaziridine-2-carbonyl)piperidin-4-yl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10,13-dioxa-2,4-diazatricyclo[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-12-[1-(3-cyclopropylaziridine-2-carbonyl)piperidin-4-yl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 176724630) has the molecular formula C38H37ClF3N7O4S and a molecular weight of 780.27 g/mol. Its IUPAC name is 2-amino-4-[8-chloro-12-[1-(3-cyclopropylaziridine-2-carbonyl)piperidin-4-yl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10,13-dioxa-2,4-diazatricyclo[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-12-[1-(3-cyclopropylaziridine-2-carbonyl)piperidin-4-yl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 176724630
• Molecular Formula: C38H37ClF3N7O4S
• Molecular Weight: 780.27 g/mol
• Exact Mass: 779.23
• IUPAC Name: 2-amino-4-[8-chloro-12-[1-(3-cyclopropylaziridine-2-carbonyl)piperidin-4-yl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)OC(C3CCN(C(=O)C5NC5C5CC5)CC3)CO4)c12
• InChI: InChI=1S/C38H37ClF3N7O4S/c39-27-25(20-4-5-22(41)33-24(20)21(13-43)34(44)54-33)28(42)30-26-32(27)51-15-23(17-6-10-48(11-7-17)36(50)31-29(45-31)18-2-3-18)53-35(26)47-37(46-30)52-16-38-8-1-9-49(38)14-19(40)12-38/h4-5,17-19,23,29,31,45H,1-3,6-12,14-16,44H2/t19-,23?,29?,31?,38?/m1/s1
• InChIKey: ZRSGAAVPYCDDBO-UMEFVZHASA-N
• XLogP: 5.98
• TPSA: 148.77 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	780.27
LogP ≤ 5	5.98
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-[8-chloro-12-[1-(3-cyclopropylaziridine-2-carbonyl)piperidin-4-yl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10,13-dioxa-2,4-diazatricyclo[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-12-[1-(3-cyclopropylaziridine-2-carbonyl)piperidin-4-yl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 176724630) is 2-amino-4-[8-chloro-12-[1-(3-cyclopropylaziridine-2-carbonyl)piperidin-4-yl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10,13-dioxa-2,4-diazatricyclo[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-12-[1-(3-cyclopropylaziridine-2-carbonyl)piperidin-4-yl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10,13-dioxa-2,4-diazatricyclo[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-12-[1-(3-cyclopropylaziridine-2-carbonyl)piperidin-4-yl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)OC(C3CCN(C(=O)C5NC5C5CC5)CC3)CO4)c12.

What is the InChIKey of 2-amino-4-[8-chloro-12-[1-(3-cyclopropylaziridine-2-carbonyl)piperidin-4-yl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10,13-dioxa-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is ZRSGAAVPYCDDBO-UMEFVZHASA-N. The full InChI is InChI=1S/C38H37ClF3N7O4S/c39-27-25(20-4-5-22(41)33-24(20)21(13-43)34(44)54-33)28(42)30-26-32(27)51-15-23(17-6-10-48(11-7-17)36(50)31-29(45-31)18-2-3-18)53-35(26)47-37(46-30)52-16-38-8-1-9-49(38)14-19(40)12-38/h4-5,17-19,23,29,31,45H,1-3,6-12,14-16,44H2/t19-,23?,29?,31?,38?/m1/s1.

What are the key properties of 2-amino-4-[8-chloro-12-[1-(3-cyclopropylaziridine-2-carbonyl)piperidin-4-yl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10,13-dioxa-2,4-diazatricyclo[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-12-[1-(3-cyclopropylaziridine-2-carbonyl)piperidin-4-yl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10,13-dioxa-2,4-diazatricyclo[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 780.27 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[8-chloro-12-[1-(3-cyclopropylaziridine-2-carbonyl)piperidin-4-yl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10,13-dioxa-2,4-diazatricyclo[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 176724630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).