4-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)cyclopropyl]methoxy]-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

C32H36F4N8O3 — CID 170422760

About 4-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)cyclopropyl]methoxy]-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)-14-fluoro-9-methyl-17-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)cyclopropyl]methoxy]-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 170422760) has the molecular formula C32H36F4N8O3 and a molecular weight of 656.69 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)cyclopropyl]methoxy]-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)-14-fluoro-9-methyl-17-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)cyclopropyl]methoxy]-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: 170422760
• Molecular Formula: C32H36F4N8O3
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.28
• IUPAC Name: 4-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)cyclopropyl]methoxy]-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(C6)O7)CC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C32H36F4N8O3/c1-14-23(32(34,35)36)19(8-21(37)38-14)25-24(33)26-22-28(44-9-16-3-4-20(39-16)27(44)15(2)46-29(22)40-25)42-30(41-26)45-13-31(5-6-31)12-43-10-17-7-18(11-43)47-17/h8,15-18,20,27,39H,3-7,9-13H2,1-2H3,(H2,37,38)/t15-,16+,17?,18?,20-,27+/m0/s1
• InChIKey: GBJDLMHCJOEYAW-HFLPOJBLSA-N
• XLogP: 3.86
• TPSA: 123.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)cyclopropyl]methoxy]-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)-14-fluoro-9-methyl-17-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)cyclopropyl]methoxy]-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 170422760) is 4-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)cyclopropyl]methoxy]-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)-14-fluoro-9-methyl-17-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)cyclopropyl]methoxy]-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)-14-fluoro-9-methyl-17-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)cyclopropyl]methoxy]-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(C6)O7)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)-14-fluoro-9-methyl-17-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)cyclopropyl]methoxy]-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 GBJDLMHCJOEYAW-HFLPOJBLSA-N. The full InChI is InChI=1S/C32H36F4N8O3/c1-14-23(32(34,35)36)19(8-21(37)38-14)25-24(33)26-22-28(44-9-16-3-4-20(39-16)27(44)15(2)46-29(22)40-25)42-30(41-26)45-13-31(5-6-31)12-43-10-17-7-18(11-43)47-17/h8,15-18,20,27,39H,3-7,9-13H2,1-2H3,(H2,37,38)/t15-,16+,17?,18?,20-,27+/m0/s1.

What are the key properties of 4-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)cyclopropyl]methoxy]-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)-14-fluoro-9-methyl-17-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)cyclopropyl]methoxy]-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 656.69 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)cyclopropyl]methoxy]-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 170422760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).