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

C35H39F5N8O2 — CID 176790463

About 13-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-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-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-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 176790463) has the molecular formula C35H39F5N8O2 and a molecular weight of 698.74 g/mol. Its IUPAC name is 13-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-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-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-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: 176790463
• Molecular Formula: C35H39F5N8O2
• Molecular Weight: 698.74 g/mol
• Exact Mass: 698.31
• IUPAC Name: 13-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-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: Nc1cc(C2CC2)c(C(F)(F)F)c(-c2c(F)c3nc(OC[C@]45C[C@@H](F)CN4CC4(CCC4)C5)nc4c3n(c2=O)CCC2C3CCC(CN42)N3)n1
• InChI: InChI=1S/C35H39F5N8O2/c36-18-11-34(14-33(7-1-8-33)15-46(34)12-18)16-50-32-44-28-26(37)24(27-25(35(38,39)40)20(17-2-3-17)10-23(41)43-27)31(49)47-9-6-22-21-5-4-19(42-21)13-48(22)30(45-32)29(28)47/h10,17-19,21-22,42H,1-9,11-16H2,(H2,41,43)/t18-,19?,21?,22?,34-/m1/s1
• InChIKey: UNNYLTWXNRISPJ-CIDLAOFCSA-N
• XLogP: 4.92
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.74
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 13-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-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-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-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 176790463) is 13-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-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-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-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-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-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 Nc1cc(C2CC2)c(C(F)(F)F)c(-c2c(F)c3nc(OC[C@]45C[C@@H](F)CN4CC4(CCC4)C5)nc4c3n(c2=O)CCC2C3CCC(CN42)N3)n1.

What is the InChIKey of 13-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-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 UNNYLTWXNRISPJ-CIDLAOFCSA-N. The full InChI is InChI=1S/C35H39F5N8O2/c36-18-11-34(14-33(7-1-8-33)15-46(34)12-18)16-50-32-44-28-26(37)24(27-25(35(38,39)40)20(17-2-3-17)10-23(41)43-27)31(49)47-9-6-22-21-5-4-19(42-21)13-48(22)30(45-32)29(28)47/h10,17-19,21-22,42H,1-9,11-16H2,(H2,41,43)/t18-,19?,21?,22?,34-/m1/s1.

What are the key properties of 13-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-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-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-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 698.74 g/mol, XLogP of 4.92, 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-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-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 176790463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).