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

C32H35F5N8O3 — CID 176790466

About 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,3'-oxetane]-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-methyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,3'-oxetane]-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 176790466) has the molecular formula C32H35F5N8O3 and a molecular weight of 674.68 g/mol. Its IUPAC name is 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,3'-oxetane]-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-methyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,3'-oxetane]-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: 176790466
• Molecular Formula: C32H35F5N8O3
• Molecular Weight: 674.68 g/mol
• Exact Mass: 674.28
• IUPAC Name: 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,3'-oxetane]-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: Cc1cc(N)nc(-c2c(F)c3nc(OC[C@]45C[C@@H](F)CN4CC4(COC4)C5)nc4c3n(c2=O)CCC2C3CCC(CN42)N3)c1C(F)(F)F
• InChI: InChI=1S/C32H35F5N8O3/c1-15-6-20(38)40-24(22(15)32(35,36)37)21-23(34)25-26-27(45-9-17-2-3-18(39-17)19(45)4-5-44(26)28(21)46)42-29(41-25)48-14-31-7-16(33)8-43(31)11-30(10-31)12-47-13-30/h6,16-19,39H,2-5,7-14H2,1H3,(H2,38,40)/t16-,17?,18?,19?,31-/m1/s1
• InChIKey: UKTUFFSBUFWHPB-OOCMSUTASA-N
• XLogP: 3.20
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.68
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,3'-oxetane]-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-methyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,3'-oxetane]-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 176790466) is 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,3'-oxetane]-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-methyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,3'-oxetane]-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-methyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,3'-oxetane]-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 Cc1cc(N)nc(-c2c(F)c3nc(OC[C@]45C[C@@H](F)CN4CC4(COC4)C5)nc4c3n(c2=O)CCC2C3CCC(CN42)N3)c1C(F)(F)F.

What is the InChIKey of 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,3'-oxetane]-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 UKTUFFSBUFWHPB-OOCMSUTASA-N. The full InChI is InChI=1S/C32H35F5N8O3/c1-15-6-20(38)40-24(22(15)32(35,36)37)21-23(34)25-26-27(45-9-17-2-3-18(39-17)19(45)4-5-44(26)28(21)46)42-29(41-25)48-14-31-7-16(33)8-43(31)11-30(10-31)12-47-13-30/h6,16-19,39H,2-5,7-14H2,1H3,(H2,38,40)/t16-,17?,18?,19?,31-/m1/s1.

What are the key properties of 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,3'-oxetane]-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-methyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,3'-oxetane]-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 674.68 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,3'-oxetane]-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 176790466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).