(4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)

C22H16ClF6N5O4 — CID 117074776

IUPAC(4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNC(c1ccc(Cl)cc1)c1nc2ncc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H14ClN5.2C2HF3O2/c19-14-3-1-12(2-4-14)16(20)18-23-15-9-13(10-22-17(15)24-18)11-5-7-21-8-6-11;2*3-2(4,5)1(6)7/h1-10,16H,20H2,(H,22,23,24);2*(H,6,7)
InChIKeyDXUJJLKVRZHTOW-UHFFFAOYSA-N
MW563.84 g/mol
LogP4.99
Rot. Bonds3

About (4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)

(4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074776) has the molecular formula C22H16ClF6N5O4 and a molecular weight of 563.84 g/mol. Its IUPAC name is (4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074776
Molecular FormulaC22H16ClF6N5O4
Molecular Weight563.84 g/mol
Exact Mass563.08
IUPAC Name(4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNC(c1ccc(Cl)cc1)c1nc2ncc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H14ClN5.2C2HF3O2/c19-14-3-1-12(2-4-14)16(20)18-23-15-9-13(10-22-17(15)24-18)11-5-7-21-8-6-11;2*3-2(4,5)1(6)7/h1-10,16H,20H2,(H,22,23,24);2*(H,6,7)
InChIKeyDXUJJLKVRZHTOW-UHFFFAOYSA-N
XLogP4.99
TPSA155.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.84
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (CID 117074776) is (4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is NC(c1ccc(Cl)cc1)c1nc2ncc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DXUJJLKVRZHTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5.2C2HF3O2/c19-14-3-1-12(2-4-14)16(20)18-23-15-9-13(10-22-17(15)24-18)11-5-7-21-8-6-11;2*3-2(4,5)1(6)7/h1-10,16H,20H2,(H,22,23,24);2*(H,6,7).
What are the key properties of (4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
(4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.84 g/mol, XLogP of 4.99, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).