4-[(4R,7S,8S,9S)-17-[[1-[(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

C33H36F6N8O2 — CID 170594605

About 4-[(4R,7S,8S,9S)-17-[[1-[(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

4-[(4R,7S,8S,9S)-17-[[1-[(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170594605) has the molecular formula C33H36F6N8O2 and a molecular weight of 690.69 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9S)-17-[[1-[(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[(4R,7S,8S,9S)-17-[[1-[(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 170594605
• Molecular Formula: C33H36F6N8O2
• Molecular Weight: 690.69 g/mol
• Exact Mass: 690.29
• IUPAC Name: 4-[(4R,7S,8S,9S)-17-[[1-[(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1nc(N)cc(-c2nc3c4c(nc(OCC5(CN6CC7CC(F)(F)C7C6)CC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C33H36F6N8O2/c1-14-23(33(37,38)39)18(7-21(40)41-14)25-24(34)26-22-28(47-10-17-3-4-20(42-17)27(47)15(2)49-29(22)43-25)45-30(44-26)48-13-31(5-6-31)12-46-9-16-8-32(35,36)19(16)11-46/h7,15-17,19-20,27,42H,3-6,8-13H2,1-2H3,(H2,40,41)/t15-,16?,17+,19?,20-,27+/m0/s1
• InChIKey: NFHCPHVMSMKDSX-IGQQTINNSA-N
• XLogP: 4.97
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.69
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S,9S)-17-[[1-[(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-[(4R,7S,8S,9S)-17-[[1-[(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 170594605) is 4-[(4R,7S,8S,9S)-17-[[1-[(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 4-[(4R,7S,8S,9S)-17-[[1-[(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-[(4R,7S,8S,9S)-17-[[1-[(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1nc(N)cc(-c2nc3c4c(nc(OCC5(CN6CC7CC(F)(F)C7C6)CC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 4-[(4R,7S,8S,9S)-17-[[1-[(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is NFHCPHVMSMKDSX-IGQQTINNSA-N. The full InChI is InChI=1S/C33H36F6N8O2/c1-14-23(33(37,38)39)18(7-21(40)41-14)25-24(34)26-22-28(47-10-17-3-4-20(42-17)27(47)15(2)49-29(22)43-25)45-30(44-26)48-13-31(5-6-31)12-46-9-16-8-32(35,36)19(16)11-46/h7,15-17,19-20,27,42H,3-6,8-13H2,1-2H3,(H2,40,41)/t15-,16?,17+,19?,20-,27+/m0/s1.

What are the key properties of 4-[(4R,7S,8S,9S)-17-[[1-[(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

4-[(4R,7S,8S,9S)-17-[[1-[(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 690.69 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8S,9S)-17-[[1-[(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)methyl]cyclopropyl]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]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170594605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).