13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid

C24H17F4N5O3 — CID 162332339

IUPAC13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid
SMILESCCOc1ncccc1-c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H16FN5O.C2HF3O2/c1-2-29-22-14(6-4-8-25-22)19-16(23)11-27-21-20(19)15-9-17(26-12-18(15)28-21)13-5-3-7-24-10-13;3-2(4,5)1(6)7/h3-12H,2H2,1H3,(H,27,28);(H,6,7)
InChIKeyHPNMBVGJFQEDTH-UHFFFAOYSA-N
MW499.42 g/mol
LogP5.41
Rot. Bonds4

About 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid

13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid (PubChem CID 162332339) has the molecular formula C24H17F4N5O3 and a molecular weight of 499.42 g/mol. Its IUPAC name is 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid
PubChem CID162332339
Molecular FormulaC24H17F4N5O3
Molecular Weight499.42 g/mol
Exact Mass499.13
IUPAC Name13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid
SMILESCCOc1ncccc1-c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H16FN5O.C2HF3O2/c1-2-29-22-14(6-4-8-25-22)19-16(23)11-27-21-20(19)15-9-17(26-12-18(15)28-21)13-5-3-7-24-10-13;3-2(4,5)1(6)7/h3-12H,2H2,1H3,(H,27,28);(H,6,7)
InChIKeyHPNMBVGJFQEDTH-UHFFFAOYSA-N
XLogP5.41
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid?
The IUPAC name of 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid (CID 162332339) is 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid is CCOc1ncccc1-c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.O=C(O)C(F)(F)F.
What is the InChIKey of 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid?
The InChIKey is HPNMBVGJFQEDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O.C2HF3O2/c1-2-29-22-14(6-4-8-25-22)19-16(23)11-27-21-20(19)15-9-17(26-12-18(15)28-21)13-5-3-7-24-10-13;3-2(4,5)1(6)7/h3-12H,2H2,1H3,(H,27,28);(H,6,7).
What are the key properties of 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid?
13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid has a molecular weight of 499.42 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162332339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).