(3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol

C23H20F3N7O — CID 155259278

About (3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol

(3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol (PubChem CID 155259278) has the molecular formula C23H20F3N7O and a molecular weight of 467.46 g/mol. Its IUPAC name is (3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol
• PubChem CID: 155259278
• Molecular Formula: C23H20F3N7O
• Molecular Weight: 467.46 g/mol
• Exact Mass: 467.17
• IUPAC Name: (3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol
• SMILES: O[C@@H]1CNC[C@H]1N1c2nc(-c3ccnc4[nH]c(C(F)(F)F)cc34)nc3cncc(c23)C2CCC21
• InChI: InChI=1S/C23H20F3N7O/c24-23(25,26)18-5-12-11(3-4-29-20(12)31-18)21-30-14-7-27-6-13-10-1-2-15(10)33(22(32-21)19(13)14)16-8-28-9-17(16)34/h3-7,10,15-17,28,34H,1-2,8-9H2,(H,29,31)/t10?,15?,16-,17-/m1/s1
• InChIKey: ZGGRAVWOIRLTIK-FFIMBPFCSA-N
• XLogP: 2.99
• TPSA: 102.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.46
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol?

The IUPAC name of (3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol (CID 155259278) is (3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol.

What is the SMILES notation for (3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol?

The canonical SMILES for (3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol is O[C@@H]1CNC[C@H]1N1c2nc(-c3ccnc4[nH]c(C(F)(F)F)cc34)nc3cncc(c23)C2CCC21.

What is the InChIKey of (3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol?

The InChIKey is ZGGRAVWOIRLTIK-FFIMBPFCSA-N. The full InChI is InChI=1S/C23H20F3N7O/c24-23(25,26)18-5-12-11(3-4-29-20(12)31-18)21-30-14-7-27-6-13-10-1-2-15(10)33(22(32-21)19(13)14)16-8-28-9-17(16)34/h3-7,10,15-17,28,34H,1-2,8-9H2,(H,29,31)/t10?,15?,16-,17-/m1/s1.

What are the key properties of (3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol?

(3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol has a molecular weight of 467.46 g/mol, XLogP of 2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol is sourced from PubChem (CID 155259278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).