4-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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

C29H27F9N8O2 — CID 171034606

About 4-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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 171034606) has the molecular formula C29H27F9N8O2 and a molecular weight of 690.57 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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: 171034606
• Molecular Formula: C29H27F9N8O2
• Molecular Weight: 690.57 g/mol
• Exact Mass: 690.21
• IUPAC Name: 4-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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(OC[C@@]56CCN5CC(F)(F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C(F)(F)F)O3)c1C(F)(F)F
• InChI: InChI=1S/C29H27F9N8O2/c1-11-17(28(33,34)35)13(6-15(39)40-11)19-18(30)20-16-23(44-25(43-20)47-10-26-4-5-45(26)9-27(31,32)8-26)46-7-12-2-3-14(41-12)21(46)22(29(36,37)38)48-24(16)42-19/h6,12,14,21-22,41H,2-5,7-10H2,1H3,(H2,39,40)/t12-,14+,21+,22-,26+/m1/s1
• InChIKey: GPCMGJFCWAMAKN-KZDKASKJSA-N
• XLogP: 4.63
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.57
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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 171034606) is 4-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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(OC[C@@]56CCN5CC(F)(F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C(F)(F)F)O3)c1C(F)(F)F.

What is the InChIKey of 4-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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 GPCMGJFCWAMAKN-KZDKASKJSA-N. The full InChI is InChI=1S/C29H27F9N8O2/c1-11-17(28(33,34)35)13(6-15(39)40-11)19-18(30)20-16-23(44-25(43-20)47-10-26-4-5-45(26)9-27(31,32)8-26)46-7-12-2-3-14(41-12)21(46)22(29(36,37)38)48-24(16)42-19/h6,12,14,21-22,41H,2-5,7-10H2,1H3,(H2,39,40)/t12-,14+,21+,22-,26+/m1/s1.

What are the key properties of 4-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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 690.57 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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 171034606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).