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

C23H18ClF6N5O4 — CID 117074688

IUPAC(1R)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@H](Cc1ccc(Cl)cc1)c1nc2ncc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16ClN5.2C2HF3O2/c20-15-3-1-12(2-4-15)9-16(21)18-24-17-10-14(11-23-19(17)25-18)13-5-7-22-8-6-13;2*3-2(4,5)1(6)7/h1-8,10-11,16H,9,21H2,(H,23,24,25);2*(H,6,7)/t16-;;/m1../s1
InChIKeyPEOWJKLYWNEVGV-GGMCWBHBSA-N
MW577.87 g/mol
LogP5.18
Rot. Bonds4

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

(1R)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074688) has the molecular formula C23H18ClF6N5O4 and a molecular weight of 577.87 g/mol. Its IUPAC name is (1R)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1R)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074688
Molecular FormulaC23H18ClF6N5O4
Molecular Weight577.87 g/mol
Exact Mass577.10
IUPAC Name(1R)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@H](Cc1ccc(Cl)cc1)c1nc2ncc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16ClN5.2C2HF3O2/c20-15-3-1-12(2-4-15)9-16(21)18-24-17-10-14(11-23-19(17)25-18)13-5-7-22-8-6-13;2*3-2(4,5)1(6)7/h1-8,10-11,16H,9,21H2,(H,23,24,25);2*(H,6,7)/t16-;;/m1../s1
InChIKeyPEOWJKLYWNEVGV-GGMCWBHBSA-N
XLogP5.18
TPSA155.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.87
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1R)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 117074688) is (1R)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1R)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1R)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) is N[C@H](Cc1ccc(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 (1R)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PEOWJKLYWNEVGV-GGMCWBHBSA-N. The full InChI is InChI=1S/C19H16ClN5.2C2HF3O2/c20-15-3-1-12(2-4-15)9-16(21)18-24-17-10-14(11-23-19(17)25-18)13-5-7-22-8-6-13;2*3-2(4,5)1(6)7/h1-8,10-11,16H,9,21H2,(H,23,24,25);2*(H,6,7)/t16-;;/m1../s1.
What are the key properties of (1R)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
(1R)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.87 g/mol, XLogP of 5.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).