4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methylaniline

C31H37F4N7O3 — CID 174177591

About 4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methylaniline

4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methylaniline (PubChem CID 174177591) has the molecular formula C31H37F4N7O3 and a molecular weight of 631.68 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methylaniline.

Molecular Properties

• Compound Name: 4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methylaniline
• PubChem CID: 174177591
• Molecular Formula: C31H37F4N7O3
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.29
• IUPAC Name: 4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methylaniline
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5(CN6CCOCC6)CC5)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1CC(F)F
• InChI: InChI=1S/C31H37F4N7O3/c1-16-18(12-22(32)33)19(11-20(36)24(16)34)26-25(35)27-23-28(42-6-5-37-13-21(42)17(2)45-29(23)38-26)40-30(39-27)44-15-31(3-4-31)14-41-7-9-43-10-8-41/h11,17,21-22,37H,3-10,12-15,36H2,1-2H3/t17-,21-/m0/s1
• InChIKey: WAYIUVHVNZEBSS-UWJYYQICSA-N
• XLogP: 3.72
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methylaniline?

The IUPAC name of 4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methylaniline (CID 174177591) is 4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methylaniline.

What is the SMILES notation for 4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methylaniline?

The canonical SMILES for 4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methylaniline is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5(CN6CCOCC6)CC5)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1CC(F)F.

What is the InChIKey of 4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methylaniline?

The InChIKey is WAYIUVHVNZEBSS-UWJYYQICSA-N. The full InChI is InChI=1S/C31H37F4N7O3/c1-16-18(12-22(32)33)19(11-20(36)24(16)34)26-25(35)27-23-28(42-6-5-37-13-21(42)17(2)45-29(23)38-26)40-30(39-27)44-15-31(3-4-31)14-41-7-9-43-10-8-41/h11,17,21-22,37H,3-10,12-15,36H2,1-2H3/t17-,21-/m0/s1.

What are the key properties of 4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methylaniline?

4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methylaniline has a molecular weight of 631.68 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-difluoroethyl)-2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methylaniline is sourced from PubChem (CID 174177591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).