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

C22H15F8N5O4 — CID 117074778

IUPAC(2,4-difluorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNC(c1nc2ncc(-c3ccncc3)cc2[nH]1)c1ccc(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13F2N5.2C2HF3O2/c19-12-1-2-13(14(20)8-12)16(21)18-24-15-7-11(9-23-17(15)25-18)10-3-5-22-6-4-10;2*3-2(4,5)1(6)7/h1-9,16H,21H2,(H,23,24,25);2*(H,6,7)
InChIKeyPXOYHWLHXVOBBS-UHFFFAOYSA-N
MW565.38 g/mol
LogP4.61
Rot. Bonds3

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

(2,4-difluorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074778) has the molecular formula C22H15F8N5O4 and a molecular weight of 565.38 g/mol. Its IUPAC name is (2,4-difluorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2,4-difluorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074778
Molecular FormulaC22H15F8N5O4
Molecular Weight565.38 g/mol
Exact Mass565.10
IUPAC Name(2,4-difluorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNC(c1nc2ncc(-c3ccncc3)cc2[nH]1)c1ccc(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13F2N5.2C2HF3O2/c19-12-1-2-13(14(20)8-12)16(21)18-24-15-7-11(9-23-17(15)25-18)10-3-5-22-6-4-10;2*3-2(4,5)1(6)7/h1-9,16H,21H2,(H,23,24,25);2*(H,6,7)
InChIKeyPXOYHWLHXVOBBS-UHFFFAOYSA-N
XLogP4.61
TPSA155.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.38
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2,4-difluorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (CID 117074778) is (2,4-difluorophenyl)-(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 (2,4-difluorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2,4-difluorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is NC(c1nc2ncc(-c3ccncc3)cc2[nH]1)c1ccc(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2,4-difluorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PXOYHWLHXVOBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5.2C2HF3O2/c19-12-1-2-13(14(20)8-12)16(21)18-24-15-7-11(9-23-17(15)25-18)10-3-5-22-6-4-10;2*3-2(4,5)1(6)7/h1-9,16H,21H2,(H,23,24,25);2*(H,6,7).
What are the key properties of (2,4-difluorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
(2,4-difluorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.38 g/mol, XLogP of 4.61, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).