5-[(4R,7S,8S,9S)-17-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

C29H30F7N7O2 — CID 171034572

About 5-[(4R,7S,8S,9S)-17-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

5-[(4R,7S,8S,9S)-17-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 171034572) has the molecular formula C29H30F7N7O2 and a molecular weight of 641.59 g/mol. Its IUPAC name is 5-[(4R,7S,8S,9S)-17-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 5-[(4R,7S,8S,9S)-17-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 171034572
• Molecular Formula: C29H30F7N7O2
• Molecular Weight: 641.59 g/mol
• Exact Mass: 641.23
• IUPAC Name: 5-[(4R,7S,8S,9S)-17-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5CN(CC(F)F)C5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C29H30F7N7O2/c1-11-20(29(34,35)36)15(5-16(37)21(11)32)23-22(33)24-19-26(41-28(40-24)44-10-13-6-42(7-13)9-18(30)31)43-8-14-3-4-17(38-14)25(43)12(2)45-27(19)39-23/h5,12-14,17-18,25,38H,3-4,6-10,37H2,1-2H3/t12-,14+,17-,25+/m0/s1
• InChIKey: NYNHJWPVAQBVAE-SMRLYVBISA-N
• XLogP: 4.55
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.59
LogP ≤ 5	4.55
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 5-[(4R,7S,8S,9S)-17-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 5-[(4R,7S,8S,9S)-17-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (CID 171034572) is 5-[(4R,7S,8S,9S)-17-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 5-[(4R,7S,8S,9S)-17-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 5-[(4R,7S,8S,9S)-17-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5CN(CC(F)F)C5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 5-[(4R,7S,8S,9S)-17-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The InChIKey is NYNHJWPVAQBVAE-SMRLYVBISA-N. The full InChI is InChI=1S/C29H30F7N7O2/c1-11-20(29(34,35)36)15(5-16(37)21(11)32)23-22(33)24-19-26(41-28(40-24)44-10-13-6-42(7-13)9-18(30)31)43-8-14-3-4-17(38-14)25(43)12(2)45-27(19)39-23/h5,12-14,17-18,25,38H,3-4,6-10,37H2,1-2H3/t12-,14+,17-,25+/m0/s1.

What are the key properties of 5-[(4R,7S,8S,9S)-17-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

5-[(4R,7S,8S,9S)-17-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 641.59 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R,7S,8S,9S)-17-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 171034572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).