13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one

C31H35F5N8O2 — CID 176790497

About 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one

13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one (PubChem CID 176790497) has the molecular formula C31H35F5N8O2 and a molecular weight of 646.67 g/mol. Its IUPAC name is 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one.

Molecular Properties

• Compound Name: 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one
• PubChem CID: 176790497
• Molecular Formula: C31H35F5N8O2
• Molecular Weight: 646.67 g/mol
• Exact Mass: 646.28
• IUPAC Name: 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one
• SMILES: CCc1cc(N)nc(-c2c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3n(c2=O)CCC2C3CCC(CN42)N3)c1C(F)(F)F
• InChI: InChI=1S/C31H35F5N8O2/c1-2-15-10-20(37)39-24(22(15)31(34,35)36)21-23(33)25-26-27(41-29(40-25)46-14-30-7-3-8-42(30)12-16(32)11-30)44-13-17-4-5-18(38-17)19(44)6-9-43(26)28(21)45/h10,16-19,38H,2-9,11-14H2,1H3,(H2,37,39)/t16-,17?,18?,19?,30+/m1/s1
• InChIKey: MCKPZEZHSFJMBK-DCSAFZTPSA-N
• XLogP: 3.82
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one?

The IUPAC name of 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one (CID 176790497) is 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one.

What is the SMILES notation for 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one?

The canonical SMILES for 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one is CCc1cc(N)nc(-c2c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3n(c2=O)CCC2C3CCC(CN42)N3)c1C(F)(F)F.

What is the InChIKey of 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one?

The InChIKey is MCKPZEZHSFJMBK-DCSAFZTPSA-N. The full InChI is InChI=1S/C31H35F5N8O2/c1-2-15-10-20(37)39-24(22(15)31(34,35)36)21-23(33)25-26-27(41-29(40-25)46-14-30-7-3-8-42(30)12-16(32)11-30)44-13-17-4-5-18(38-17)19(44)6-9-43(26)28(21)45/h10,16-19,38H,2-9,11-14H2,1H3,(H2,37,39)/t16-,17?,18?,19?,30+/m1/s1.

What are the key properties of 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one?

13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one has a molecular weight of 646.67 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one is sourced from PubChem (CID 176790497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).