2-amino-7-[(6S)-10-chloro-4,4,12-trifluoro-15-[[(2R,8S)-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]-4-fluoro-3H-indene-1-carbonitrile

C31H26ClF5N6O2 — CID 171756276

About 2-amino-7-[(6S)-10-chloro-4,4,12-trifluoro-15-[[(2R,8S)-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]-4-fluoro-3H-indene-1-carbonitrile

2-amino-7-[(6S)-10-chloro-4,4,12-trifluoro-15-[[(2R,8S)-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]-4-fluoro-3H-indene-1-carbonitrile (PubChem CID 171756276) has the molecular formula C31H26ClF5N6O2 and a molecular weight of 645.03 g/mol. Its IUPAC name is 2-amino-7-[(6S)-10-chloro-4,4,12-trifluoro-15-[[(2R,8S)-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]-4-fluoro-3H-indene-1-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-[(6S)-10-chloro-4,4,12-trifluoro-15-[[(2R,8S)-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]-4-fluoro-3H-indene-1-carbonitrile
• PubChem CID: 171756276
• Molecular Formula: C31H26ClF5N6O2
• Molecular Weight: 645.03 g/mol
• Exact Mass: 644.17
• IUPAC Name: 2-amino-7-[(6S)-10-chloro-4,4,12-trifluoro-15-[[(2R,8S)-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]-4-fluoro-3H-indene-1-carbonitrile
• SMILES: N#CC1=C(N)Cc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CC(F)(F)C[C@H]3CO4)c21
• InChI: InChI=1S/C31H26ClF5N6O2/c32-24-22(16-2-3-19(34)17-6-20(39)18(9-38)21(16)17)25(35)26-23-27(24)44-11-15-8-31(36,37)12-43(15)28(23)41-29(40-26)45-13-30-4-1-5-42(30)10-14(33)7-30/h2-3,14-15H,1,4-8,10-13,39H2/t14-,15+,30+/m1/s1
• InChIKey: QGKKQEFPHFBLNG-PWUJBNGKSA-N
• XLogP: 5.54
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.03
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(6S)-10-chloro-4,4,12-trifluoro-15-[[(2R,8S)-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]-4-fluoro-3H-indene-1-carbonitrile?

The IUPAC name of 2-amino-7-[(6S)-10-chloro-4,4,12-trifluoro-15-[[(2R,8S)-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]-4-fluoro-3H-indene-1-carbonitrile (CID 171756276) is 2-amino-7-[(6S)-10-chloro-4,4,12-trifluoro-15-[[(2R,8S)-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]-4-fluoro-3H-indene-1-carbonitrile.

What is the SMILES notation for 2-amino-7-[(6S)-10-chloro-4,4,12-trifluoro-15-[[(2R,8S)-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]-4-fluoro-3H-indene-1-carbonitrile?

The canonical SMILES for 2-amino-7-[(6S)-10-chloro-4,4,12-trifluoro-15-[[(2R,8S)-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]-4-fluoro-3H-indene-1-carbonitrile is N#CC1=C(N)Cc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CC(F)(F)C[C@H]3CO4)c21.

What is the InChIKey of 2-amino-7-[(6S)-10-chloro-4,4,12-trifluoro-15-[[(2R,8S)-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]-4-fluoro-3H-indene-1-carbonitrile?

The InChIKey is QGKKQEFPHFBLNG-PWUJBNGKSA-N. The full InChI is InChI=1S/C31H26ClF5N6O2/c32-24-22(16-2-3-19(34)17-6-20(39)18(9-38)21(16)17)25(35)26-23-27(24)44-11-15-8-31(36,37)12-43(15)28(23)41-29(40-26)45-13-30-4-1-5-42(30)10-14(33)7-30/h2-3,14-15H,1,4-8,10-13,39H2/t14-,15+,30+/m1/s1.

What are the key properties of 2-amino-7-[(6S)-10-chloro-4,4,12-trifluoro-15-[[(2R,8S)-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]-4-fluoro-3H-indene-1-carbonitrile?

2-amino-7-[(6S)-10-chloro-4,4,12-trifluoro-15-[[(2R,8S)-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]-4-fluoro-3H-indene-1-carbonitrile has a molecular weight of 645.03 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[(6S)-10-chloro-4,4,12-trifluoro-15-[[(2R,8S)-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]-4-fluoro-3H-indene-1-carbonitrile is sourced from PubChem (CID 171756276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).