(3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine

C25H25FN8O3 — CID 170450964

About (3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine

(3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine (PubChem CID 170450964) has the molecular formula C25H25FN8O3 and a molecular weight of 504.53 g/mol. Its IUPAC name is (3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine
• PubChem CID: 170450964
• Molecular Formula: C25H25FN8O3
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.20
• IUPAC Name: (3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine
• SMILES: CCOc1cc(-c2ccc(N3C[C@@H](N)[C@H](Oc4cc(F)c(OC)cn4)C3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C25H25FN8O3/c1-3-36-15-6-16(24-17-9-30-31-25(17)32-34(24)11-15)14-4-5-22(28-8-14)33-12-19(27)21(13-33)37-23-7-18(26)20(35-2)10-29-23/h4-11,19,21H,3,12-13,27H2,1-2H3,(H,31,32)/t19-,21-/m1/s1
• InChIKey: MROBEJNUWXMZRF-TZIWHRDSSA-N
• XLogP: 2.81
• TPSA: 128.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine?

The IUPAC name of (3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine (CID 170450964) is (3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine.

What is the SMILES notation for (3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine?

The canonical SMILES for (3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine is CCOc1cc(-c2ccc(N3C[C@@H](N)[C@H](Oc4cc(F)c(OC)cn4)C3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of (3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine?

The InChIKey is MROBEJNUWXMZRF-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H25FN8O3/c1-3-36-15-6-16(24-17-9-30-31-25(17)32-34(24)11-15)14-4-5-22(28-8-14)33-12-19(27)21(13-33)37-23-7-18(26)20(35-2)10-29-23/h4-11,19,21H,3,12-13,27H2,1-2H3,(H,31,32)/t19-,21-/m1/s1.

What are the key properties of (3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine?

(3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine has a molecular weight of 504.53 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine is sourced from PubChem (CID 170450964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).