3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid

C20H19F6N5O3 — CID 170171974

IUPAC3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc2[nH]c(N3CCNCC3)nc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18F3N5O.C2HF3O2/c1-10-8-11(18(19,20)21)9-14(27)15(10)12-2-3-13-16(23-12)25-17(24-13)26-6-4-22-5-7-26;3-2(4,5)1(6)7/h2-3,8-9,22,27H,4-7H2,1H3,(H,23,24,25);(H,6,7)
InChIKeyOSCZHTHLEXVIFY-UHFFFAOYSA-N
MW491.39 g/mol
LogP3.70
Rot. Bonds2

About 3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid

3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 170171974) has the molecular formula C20H19F6N5O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is 3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid
PubChem CID170171974
Molecular FormulaC20H19F6N5O3
Molecular Weight491.39 g/mol
Exact Mass491.14
IUPAC Name3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc2[nH]c(N3CCNCC3)nc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18F3N5O.C2HF3O2/c1-10-8-11(18(19,20)21)9-14(27)15(10)12-2-3-13-16(23-12)25-17(24-13)26-6-4-22-5-7-26;3-2(4,5)1(6)7/h2-3,8-9,22,27H,4-7H2,1H3,(H,23,24,25);(H,6,7)
InChIKeyOSCZHTHLEXVIFY-UHFFFAOYSA-N
XLogP3.70
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid (CID 170171974) is 3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc2[nH]c(N3CCNCC3)nc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is OSCZHTHLEXVIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O.C2HF3O2/c1-10-8-11(18(19,20)21)9-14(27)15(10)12-2-3-13-16(23-12)25-17(24-13)26-6-4-22-5-7-26;3-2(4,5)1(6)7/h2-3,8-9,22,27H,4-7H2,1H3,(H,23,24,25);(H,6,7).
What are the key properties of 3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid?
3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 491.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170171974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).