4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)

C24H14ClF9N6O6 — CID 160921115

IUPAC4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)
SMILESClc1cccc(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H11ClN6.3C2HF3O2/c19-14-5-1-4-12(22-14)18-24-15-10-6-8-20-9-13(10)23-17-11(16(15)25-18)3-2-7-21-17;3*3-2(4,5)1(6)7/h1-9H,(H,21,23)(H,24,25);3*(H,6,7)
InChIKeySSATWQGWCZGCID-UHFFFAOYSA-N
MW688.85 g/mol
LogP6.21
Rot. Bonds1

About 4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)

4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid) (PubChem CID 160921115) has the molecular formula C24H14ClF9N6O6 and a molecular weight of 688.85 g/mol. Its IUPAC name is 4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)
PubChem CID160921115
Molecular FormulaC24H14ClF9N6O6
Molecular Weight688.85 g/mol
Exact Mass688.05
IUPAC Name4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)
SMILESClc1cccc(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H11ClN6.3C2HF3O2/c19-14-5-1-4-12(22-14)18-24-15-10-6-8-20-9-13(10)23-17-11(16(15)25-18)3-2-7-21-17;3*3-2(4,5)1(6)7/h1-9H,(H,21,23)(H,24,25);3*(H,6,7)
InChIKeySSATWQGWCZGCID-UHFFFAOYSA-N
XLogP6.21
TPSA191.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 56.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid) (CID 160921115) is 4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid) is Clc1cccc(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is SSATWQGWCZGCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN6.3C2HF3O2/c19-14-5-1-4-12(22-14)18-24-15-10-6-8-20-9-13(10)23-17-11(16(15)25-18)3-2-7-21-17;3*3-2(4,5)1(6)7/h1-9H,(H,21,23)(H,24,25);3*(H,6,7).
What are the key properties of 4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)?
4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 688.85 g/mol, XLogP of 6.21, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160921115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).