13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-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

C33H37F5N8O2 — CID 176790455

About 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-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-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-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 176790455) has the molecular formula C33H37F5N8O2 and a molecular weight of 672.70 g/mol. Its IUPAC name is 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-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-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-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: 176790455
• Molecular Formula: C33H37F5N8O2
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.30
• IUPAC Name: 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-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@]45C[C@@H](F)CN4CC4(CC4)C5)nc4c3n(c2=O)CCC2C3CCC(CN42)N3)c1C(F)(F)F
• InChI: InChI=1S/C33H37F5N8O2/c1-2-16-9-21(39)41-25(23(16)33(36,37)38)22-24(35)26-27-28(46-12-18-3-4-19(40-18)20(46)5-8-45(27)29(22)47)43-30(42-26)48-15-32-10-17(34)11-44(32)14-31(13-32)6-7-31/h9,17-20,40H,2-8,10-15H2,1H3,(H2,39,41)/t17-,18?,19?,20?,32-/m1/s1
• InChIKey: WEBQARUARRGULL-HNZGUFJSSA-N
• XLogP: 4.21
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.70
LogP ≤ 5	4.21
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-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-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-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-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 176790455) is 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-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-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-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-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-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@]45C[C@@H](F)CN4CC4(CC4)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-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-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 WEBQARUARRGULL-HNZGUFJSSA-N. The full InChI is InChI=1S/C33H37F5N8O2/c1-2-16-9-21(39)41-25(23(16)33(36,37)38)22-24(35)26-27-28(46-12-18-3-4-19(40-18)20(46)5-8-45(27)29(22)47)43-30(42-26)48-15-32-10-17(34)11-44(32)14-31(13-32)6-7-31/h9,17-20,40H,2-8,10-15H2,1H3,(H2,39,41)/t17-,18?,19?,20?,32-/m1/s1.

What are the key properties of 13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-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-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-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 672.70 g/mol, XLogP of 4.21, 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-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-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 176790455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).