3-amino-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-1-methyl-6-(trifluoromethyl)pyridin-2-one

C30H33F5N8O3 — CID 171034594

About 3-amino-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-1-methyl-6-(trifluoromethyl)pyridin-2-one

3-amino-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-1-methyl-6-(trifluoromethyl)pyridin-2-one (PubChem CID 171034594) has the molecular formula C30H33F5N8O3 and a molecular weight of 648.64 g/mol. Its IUPAC name is 3-amino-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-1-methyl-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-amino-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-1-methyl-6-(trifluoromethyl)pyridin-2-one
• PubChem CID: 171034594
• Molecular Formula: C30H33F5N8O3
• Molecular Weight: 648.64 g/mol
• Exact Mass: 648.26
• IUPAC Name: 3-amino-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-1-methyl-6-(trifluoromethyl)pyridin-2-one
• SMILES: C[C@@H]1Oc2nc(-c3cc(N)c(=O)n(C)c3C(F)(F)F)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N2C[C@H]3CC[C@H](N3)[C@@H]12
• InChI: InChI=1S/C30H33F5N8O3/c1-13-23-18-5-4-15(37-18)11-43(23)25-19-22(39-28(40-25)45-12-29-6-3-7-42(29)10-14(31)9-29)20(32)21(38-26(19)46-13)16-8-17(36)27(44)41(2)24(16)30(33,34)35/h8,13-15,18,23,37H,3-7,9-12,36H2,1-2H3/t13-,14+,15+,18-,23+,29-/m0/s1
• InChIKey: KHTGMLFCHYYGQW-RGFMHZJDSA-N
• XLogP: 3.18
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.64
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-1-methyl-6-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 3-amino-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-1-methyl-6-(trifluoromethyl)pyridin-2-one (CID 171034594) is 3-amino-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-1-methyl-6-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 3-amino-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-1-methyl-6-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 3-amino-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-1-methyl-6-(trifluoromethyl)pyridin-2-one is C[C@@H]1Oc2nc(-c3cc(N)c(=O)n(C)c3C(F)(F)F)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N2C[C@H]3CC[C@H](N3)[C@@H]12.

What is the InChIKey of 3-amino-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-1-methyl-6-(trifluoromethyl)pyridin-2-one?

The InChIKey is KHTGMLFCHYYGQW-RGFMHZJDSA-N. The full InChI is InChI=1S/C30H33F5N8O3/c1-13-23-18-5-4-15(37-18)11-43(23)25-19-22(39-28(40-25)45-12-29-6-3-7-42(29)10-14(31)9-29)20(32)21(38-26(19)46-13)16-8-17(36)27(44)41(2)24(16)30(33,34)35/h8,13-15,18,23,37H,3-7,9-12,36H2,1-2H3/t13-,14+,15+,18-,23+,29-/m0/s1.

What are the key properties of 3-amino-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-1-methyl-6-(trifluoromethyl)pyridin-2-one?

3-amino-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-1-methyl-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 648.64 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-1-methyl-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 171034594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).