(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-(trifluoromethyl)-3-pyridinyl]-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-pentaene

C28H27F6N7O2 — CID 170677383

About (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-(trifluoromethyl)-3-pyridinyl]-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-pentaene

(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-(trifluoromethyl)-3-pyridinyl]-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-pentaene (PubChem CID 170677383) has the molecular formula C28H27F6N7O2 and a molecular weight of 607.56 g/mol. Its IUPAC name is (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-(trifluoromethyl)-3-pyridinyl]-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-pentaene.

Molecular Properties

• Compound Name: (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-(trifluoromethyl)-3-pyridinyl]-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-pentaene
• PubChem CID: 170677383
• Molecular Formula: C28H27F6N7O2
• Molecular Weight: 607.56 g/mol
• Exact Mass: 607.21
• IUPAC Name: (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-(trifluoromethyl)-3-pyridinyl]-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-pentaene
• SMILES: C[C@@H]1Oc2nc(-c3cnccc3C(F)(F)F)c(F)c3nc(OC[C@]45CCN4CC(F)(F)C5)nc(c23)N2C[C@H]3CC[C@H](N3)[C@@H]12
• InChI: InChI=1S/C28H27F6N7O2/c1-13-22-17-3-2-14(36-17)9-41(22)23-18-21(38-25(39-23)42-12-26-5-7-40(26)11-27(30,31)10-26)19(29)20(37-24(18)43-13)15-8-35-6-4-16(15)28(32,33)34/h4,6,8,13-14,17,22,36H,2-3,5,7,9-12H2,1H3/t13-,14+,17-,22+,26+/m0/s1
• InChIKey: SFIABRUROMEOJH-BLNOOUEASA-N
• XLogP: 4.20
• TPSA: 88.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.56
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-(trifluoromethyl)-3-pyridinyl]-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-pentaene?

The IUPAC name of (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-(trifluoromethyl)-3-pyridinyl]-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-pentaene (CID 170677383) is (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-(trifluoromethyl)-3-pyridinyl]-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-pentaene.

What is the SMILES notation for (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-(trifluoromethyl)-3-pyridinyl]-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-pentaene?

The canonical SMILES for (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-(trifluoromethyl)-3-pyridinyl]-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-pentaene is C[C@@H]1Oc2nc(-c3cnccc3C(F)(F)F)c(F)c3nc(OC[C@]45CCN4CC(F)(F)C5)nc(c23)N2C[C@H]3CC[C@H](N3)[C@@H]12.

What is the InChIKey of (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-(trifluoromethyl)-3-pyridinyl]-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-pentaene?

The InChIKey is SFIABRUROMEOJH-BLNOOUEASA-N. The full InChI is InChI=1S/C28H27F6N7O2/c1-13-22-17-3-2-14(36-17)9-41(22)23-18-21(38-25(39-23)42-12-26-5-7-40(26)11-27(30,31)10-26)19(29)20(37-24(18)43-13)15-8-35-6-4-16(15)28(32,33)34/h4,6,8,13-14,17,22,36H,2-3,5,7,9-12H2,1H3/t13-,14+,17-,22+,26+/m0/s1.

What are the key properties of (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-(trifluoromethyl)-3-pyridinyl]-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-pentaene?

(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-(trifluoromethyl)-3-pyridinyl]-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-pentaene has a molecular weight of 607.56 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-13-[4-(trifluoromethyl)-3-pyridinyl]-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-pentaene is sourced from PubChem (CID 170677383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).