2-amino-4-[5-amino-10-chloro-12-fluoro-15-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C30H27ClF3N7O2S — CID 175614713

About 2-amino-4-[5-amino-10-chloro-12-fluoro-15-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[5-amino-10-chloro-12-fluoro-15-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175614713) has the molecular formula C30H27ClF3N7O2S and a molecular weight of 642.11 g/mol. Its IUPAC name is 2-amino-4-[5-amino-10-chloro-12-fluoro-15-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[5-amino-10-chloro-12-fluoro-15-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175614713
• Molecular Formula: C30H27ClF3N7O2S
• Molecular Weight: 642.11 g/mol
• Exact Mass: 641.16
• IUPAC Name: 2-amino-4-[5-amino-10-chloro-12-fluoro-15-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3CCC(N)C3CO4)c12
• InChI: InChI=1S/C30H27ClF3N7O2S/c31-22-20(14-2-3-16(33)26-19(14)15(9-35)27(37)44-26)23(34)24-21-25(22)42-11-18-17(36)4-7-41(18)28(21)39-29(38-24)43-12-30-5-1-6-40(30)10-13(32)8-30/h2-3,13,17-18H,1,4-8,10-12,36-37H2/t13-,17?,18?,30?/m1/s1
• InChIKey: VDHBPORAIYPAMG-GYRMYDARSA-N
• XLogP: 5.15
• TPSA: 126.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.11
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-amino-10-chloro-12-fluoro-15-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[5-amino-10-chloro-12-fluoro-15-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175614713) is 2-amino-4-[5-amino-10-chloro-12-fluoro-15-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[5-amino-10-chloro-12-fluoro-15-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[5-amino-10-chloro-12-fluoro-15-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3CCC(N)C3CO4)c12.

What is the InChIKey of 2-amino-4-[5-amino-10-chloro-12-fluoro-15-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is VDHBPORAIYPAMG-GYRMYDARSA-N. The full InChI is InChI=1S/C30H27ClF3N7O2S/c31-22-20(14-2-3-16(33)26-19(14)15(9-35)27(37)44-26)23(34)24-21-25(22)42-11-18-17(36)4-7-41(18)28(21)39-29(38-24)43-12-30-5-1-6-40(30)10-13(32)8-30/h2-3,13,17-18H,1,4-8,10-12,36-37H2/t13-,17?,18?,30?/m1/s1.

What are the key properties of 2-amino-4-[5-amino-10-chloro-12-fluoro-15-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[5-amino-10-chloro-12-fluoro-15-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 642.11 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-amino-10-chloro-12-fluoro-15-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175614713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).