2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C40H40F6N12O — CID 142760552

IUPAC2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC1CN(Cc2cn[nH]c2-c2ccc(Oc3ccc(-c4[nH]ncc4CN4CCN(c5ccc(C(F)(F)F)cn5)C(C)C4)cn3)nc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C40H40F6N12O/c1-25-21-55(11-13-57(25)33-7-5-31(19-47-33)39(41,42)43)23-29-17-51-53-37(29)27-3-9-35(49-15-27)59-36-10-4-28(16-50-36)38-30(18-52-54-38)24-56-12-14-58(26(2)22-56)34-8-6-32(20-48-34)40(44,45)46/h3-10,15-20,25-26H,11-14,21-24H2,1-2H3,(H,51,53)(H,52,54)
InChIKeyGZYNTOFUSZBTLK-UHFFFAOYSA-N
MW818.83 g/mol
LogP7.30
Rot. Bonds10

About 2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 142760552) has the molecular formula C40H40F6N12O and a molecular weight of 818.83 g/mol. Its IUPAC name is 2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID142760552
Molecular FormulaC40H40F6N12O
Molecular Weight818.83 g/mol
Exact Mass818.34
IUPAC Name2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC1CN(Cc2cn[nH]c2-c2ccc(Oc3ccc(-c4[nH]ncc4CN4CCN(c5ccc(C(F)(F)F)cn5)C(C)C4)cn3)nc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C40H40F6N12O/c1-25-21-55(11-13-57(25)33-7-5-31(19-47-33)39(41,42)43)23-29-17-51-53-37(29)27-3-9-35(49-15-27)59-36-10-4-28(16-50-36)38-30(18-52-54-38)24-56-12-14-58(26(2)22-56)34-8-6-32(20-48-34)40(44,45)46/h3-10,15-20,25-26H,11-14,21-24H2,1-2H3,(H,51,53)(H,52,54)
InChIKeyGZYNTOFUSZBTLK-UHFFFAOYSA-N
XLogP7.30
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.83
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine with MolForge

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Launch Full Analysis

Related Compounds

4-[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]-2-(morpholin-4-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118869432
US10023570, Example 674
CID 126740224
US11247990, Example 496
CID 138715571
US10023570, Example 713
CID 124199697
US10023570, Example 714
CID 124200145
1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 2812604
1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 2812603
3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 44624522
3-[6-[(1-methylpiperidin-3-yl)methoxy]-3-(trifluoromethyl)pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 44624590
(1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-yl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 44624809
2-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]pyridin-2-yl]oxyethanol
CID 57999573
2-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]ethanol
CID 68972973

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 142760552) is 2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is CC1CN(Cc2cn[nH]c2-c2ccc(Oc3ccc(-c4[nH]ncc4CN4CCN(c5ccc(C(F)(F)F)cn5)C(C)C4)cn3)nc2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is GZYNTOFUSZBTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F6N12O/c1-25-21-55(11-13-57(25)33-7-5-31(19-47-33)39(41,42)43)23-29-17-51-53-37(29)27-3-9-35(49-15-27)59-36-10-4-28(16-50-36)38-30(18-52-54-38)24-56-12-14-58(26(2)22-56)34-8-6-32(20-48-34)40(44,45)46/h3-10,15-20,25-26H,11-14,21-24H2,1-2H3,(H,51,53)(H,52,54).
What are the key properties of 2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 818.83 g/mol, XLogP of 7.30, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[5-[6-[[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]oxy]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 142760552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).