4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)

C23H12Cl2F7N5O4 — CID 87191309

IUPAC4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc2c(c1)Nc1ncccc1-c1nc(-c3c(Cl)cncc3Cl)[nH]c1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H10Cl2FN5.2C2HF3O2/c20-12-7-23-8-13(21)15(12)19-26-16-10-4-3-9(22)6-14(10)25-18-11(17(16)27-19)2-1-5-24-18;2*3-2(4,5)1(6)7/h1-8H,(H,24,25)(H,26,27);2*(H,6,7)
InChIKeyAERHPAYSERYJTF-UHFFFAOYSA-N
MW626.27 g/mol
LogP6.97
Rot. Bonds1

About 4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)

4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87191309) has the molecular formula C23H12Cl2F7N5O4 and a molecular weight of 626.27 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)
PubChem CID87191309
Molecular FormulaC23H12Cl2F7N5O4
Molecular Weight626.27 g/mol
Exact Mass625.02
IUPAC Name4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc2c(c1)Nc1ncccc1-c1nc(-c3c(Cl)cncc3Cl)[nH]c1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H10Cl2FN5.2C2HF3O2/c20-12-7-23-8-13(21)15(12)19-26-16-10-4-3-9(22)6-14(10)25-18-11(17(16)27-19)2-1-5-24-18;2*3-2(4,5)1(6)7/h1-8H,(H,24,25)(H,26,27);2*(H,6,7)
InChIKeyAERHPAYSERYJTF-UHFFFAOYSA-N
XLogP6.97
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.27
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) (CID 87191309) is 4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) is Fc1ccc2c(c1)Nc1ncccc1-c1nc(-c3c(Cl)cncc3Cl)[nH]c1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AERHPAYSERYJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2FN5.2C2HF3O2/c20-12-7-23-8-13(21)15(12)19-26-16-10-4-3-9(22)6-14(10)25-18-11(17(16)27-19)2-1-5-24-18;2*3-2(4,5)1(6)7/h1-8H,(H,24,25)(H,26,27);2*(H,6,7).
What are the key properties of 4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?
4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 626.27 g/mol, XLogP of 6.97, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87191309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).