2-chloro-3-[(4R,7S,8S)-13-chloro-4-ethyl-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-methyl-4-(trifluoromethyl)aniline

C31H35Cl2F4N7O2 — CID 170595222

About 2-chloro-3-[(4R,7S,8S)-13-chloro-4-ethyl-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-methyl-4-(trifluoromethyl)aniline

2-chloro-3-[(4R,7S,8S)-13-chloro-4-ethyl-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 170595222) has the molecular formula C31H35Cl2F4N7O2 and a molecular weight of 684.57 g/mol. Its IUPAC name is 2-chloro-3-[(4R,7S,8S)-13-chloro-4-ethyl-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 2-chloro-3-[(4R,7S,8S)-13-chloro-4-ethyl-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 170595222
• Molecular Formula: C31H35Cl2F4N7O2
• Molecular Weight: 684.57 g/mol
• Exact Mass: 683.22
• IUPAC Name: 2-chloro-3-[(4R,7S,8S)-13-chloro-4-ethyl-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-methyl-4-(trifluoromethyl)aniline
• SMILES: CC[C@@H]1CN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(Cl)c(-c5c(Cl)c(N)cc(C)c5C(F)(F)F)nc(c34)O[C@@H](C)[C@@H]2CN1
• InChI: InChI=1S/C31H35Cl2F4N7O2/c1-4-17-12-44-19(10-39-17)15(3)46-28-21-26(24(33)25(40-28)20-22(31(35,36)37)14(2)8-18(38)23(20)32)41-29(42-27(21)44)45-13-30-6-5-7-43(30)11-16(34)9-30/h8,15-17,19,39H,4-7,9-13,38H2,1-3H3/t15-,16+,17+,19-,30-/m0/s1
• InChIKey: XJKQOZWJJWOALU-PMROIYSISA-N
• XLogP: 6.20
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.57
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(4R,7S,8S)-13-chloro-4-ethyl-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 2-chloro-3-[(4R,7S,8S)-13-chloro-4-ethyl-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-methyl-4-(trifluoromethyl)aniline (CID 170595222) is 2-chloro-3-[(4R,7S,8S)-13-chloro-4-ethyl-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 2-chloro-3-[(4R,7S,8S)-13-chloro-4-ethyl-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 2-chloro-3-[(4R,7S,8S)-13-chloro-4-ethyl-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-methyl-4-(trifluoromethyl)aniline is CC[C@@H]1CN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(Cl)c(-c5c(Cl)c(N)cc(C)c5C(F)(F)F)nc(c34)O[C@@H](C)[C@@H]2CN1.

What is the InChIKey of 2-chloro-3-[(4R,7S,8S)-13-chloro-4-ethyl-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-methyl-4-(trifluoromethyl)aniline?

The InChIKey is XJKQOZWJJWOALU-PMROIYSISA-N. The full InChI is InChI=1S/C31H35Cl2F4N7O2/c1-4-17-12-44-19(10-39-17)15(3)46-28-21-26(24(33)25(40-28)20-22(31(35,36)37)14(2)8-18(38)23(20)32)41-29(42-27(21)44)45-13-30-6-5-7-43(30)11-16(34)9-30/h8,15-17,19,39H,4-7,9-13,38H2,1-3H3/t15-,16+,17+,19-,30-/m0/s1.

What are the key properties of 2-chloro-3-[(4R,7S,8S)-13-chloro-4-ethyl-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-methyl-4-(trifluoromethyl)aniline?

2-chloro-3-[(4R,7S,8S)-13-chloro-4-ethyl-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 684.57 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[(4R,7S,8S)-13-chloro-4-ethyl-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170595222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).