2-amino-7-[(7S)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-3,1'-cyclobutane]-12-yl]-4-fluoro-3H-indene-1-carbonitrile

C35H34ClF3N6O2 — CID 176852287

About 2-amino-7-[(7S)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-3,1'-cyclobutane]-12-yl]-4-fluoro-3H-indene-1-carbonitrile

2-amino-7-[(7S)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-3,1'-cyclobutane]-12-yl]-4-fluoro-3H-indene-1-carbonitrile (PubChem CID 176852287) has the molecular formula C35H34ClF3N6O2 and a molecular weight of 663.14 g/mol. Its IUPAC name is 2-amino-7-[(7S)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-3,1'-cyclobutane]-12-yl]-4-fluoro-3H-indene-1-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-[(7S)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-3,1'-cyclobutane]-12-yl]-4-fluoro-3H-indene-1-carbonitrile
• PubChem CID: 176852287
• Molecular Formula: C35H34ClF3N6O2
• Molecular Weight: 663.14 g/mol
• Exact Mass: 662.24
• IUPAC Name: 2-amino-7-[(7S)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-3,1'-cyclobutane]-12-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)N3[C@@H](CCCC35CCC5)CO4)c21
• InChI: InChI=1S/C35H34ClF3N6O2/c36-28-26(20-5-6-23(38)21-12-24(41)22(14-40)25(20)21)29(39)30-27-31(28)46-16-19-4-1-7-34(8-2-9-34)45(19)32(27)43-33(42-30)47-17-35-10-3-11-44(35)15-18(37)13-35/h5-6,18-19H,1-4,7-13,15-17,41H2/t18-,19+,35+/m1/s1
• InChIKey: BQWARNIGBXPYNB-QVXOUIFCSA-N
• XLogP: 6.61
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.14
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(7S)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-3,1'-cyclobutane]-12-yl]-4-fluoro-3H-indene-1-carbonitrile?

The IUPAC name of 2-amino-7-[(7S)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-3,1'-cyclobutane]-12-yl]-4-fluoro-3H-indene-1-carbonitrile (CID 176852287) is 2-amino-7-[(7S)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-3,1'-cyclobutane]-12-yl]-4-fluoro-3H-indene-1-carbonitrile.

What is the SMILES notation for 2-amino-7-[(7S)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-3,1'-cyclobutane]-12-yl]-4-fluoro-3H-indene-1-carbonitrile?

The canonical SMILES for 2-amino-7-[(7S)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-3,1'-cyclobutane]-12-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)N3[C@@H](CCCC35CCC5)CO4)c21.

What is the InChIKey of 2-amino-7-[(7S)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-3,1'-cyclobutane]-12-yl]-4-fluoro-3H-indene-1-carbonitrile?

The InChIKey is BQWARNIGBXPYNB-QVXOUIFCSA-N. The full InChI is InChI=1S/C35H34ClF3N6O2/c36-28-26(20-5-6-23(38)21-12-24(41)22(14-40)25(20)21)29(39)30-27-31(28)46-16-19-4-1-7-34(8-2-9-34)45(19)32(27)43-33(42-30)47-17-35-10-3-11-44(35)15-18(37)13-35/h5-6,18-19H,1-4,7-13,15-17,41H2/t18-,19+,35+/m1/s1.

What are the key properties of 2-amino-7-[(7S)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-3,1'-cyclobutane]-12-yl]-4-fluoro-3H-indene-1-carbonitrile?

2-amino-7-[(7S)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-3,1'-cyclobutane]-12-yl]-4-fluoro-3H-indene-1-carbonitrile has a molecular weight of 663.14 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[(7S)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-3,1'-cyclobutane]-12-yl]-4-fluoro-3H-indene-1-carbonitrile is sourced from PubChem (CID 176852287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).