2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine

C21H21F3N8 — CID 135985527

IUPAC2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2nc3ccncc3[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H21F3N8/c1-13-11-31(6-7-32(13)18-3-2-15(9-26-18)21(22,23)24)12-14-8-27-30-19(14)20-28-16-4-5-25-10-17(16)29-20/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,27,30)(H,28,29)/t13-/m1/s1
InChIKeyPCOZJRMZKUNDAD-CYBMUJFWSA-N
MW442.45 g/mol
LogP3.47
Rot. Bonds4

About 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine

2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine (PubChem CID 135985527) has the molecular formula C21H21F3N8 and a molecular weight of 442.45 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine
PubChem CID135985527
Molecular FormulaC21H21F3N8
Molecular Weight442.45 g/mol
Exact Mass442.18
IUPAC Name2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2nc3ccncc3[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H21F3N8/c1-13-11-31(6-7-32(13)18-3-2-15(9-26-18)21(22,23)24)12-14-8-27-30-19(14)20-28-16-4-5-25-10-17(16)29-20/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,27,30)(H,28,29)/t13-/m1/s1
InChIKeyPCOZJRMZKUNDAD-CYBMUJFWSA-N
XLogP3.47
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine?
The IUPAC name of 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine (CID 135985527) is 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine is C[C@@H]1CN(Cc2cn[nH]c2-c2nc3ccncc3[nH]2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine?
The InChIKey is PCOZJRMZKUNDAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21F3N8/c1-13-11-31(6-7-32(13)18-3-2-15(9-26-18)21(22,23)24)12-14-8-27-30-19(14)20-28-16-4-5-25-10-17(16)29-20/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,27,30)(H,28,29)/t13-/m1/s1.
What are the key properties of 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine?
2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine has a molecular weight of 442.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 135985527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).