[4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate

C22H23F3N5O2S- — CID 175259408

IUPAC[4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(CS(=O)[O-])cc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H24F3N5O2S/c1-15-12-29(8-9-30(15)20-7-6-19(11-26-20)22(23,24)25)13-18-10-27-28-21(18)17-4-2-16(3-5-17)14-33(31)32/h2-7,10-11,15H,8-9,12-14H2,1H3,(H,27,28)(H,31,32)/p-1/t15-/m1/s1
InChIKeyWRZRNXPDWZXBMW-OAHLLOKOSA-M
MW478.52 g/mol
LogP3.58
Rot. Bonds6

About [4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate

[4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate (PubChem CID 175259408) has the molecular formula C22H23F3N5O2S- and a molecular weight of 478.52 g/mol. Its IUPAC name is [4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate
PubChem CID175259408
Molecular FormulaC22H23F3N5O2S-
Molecular Weight478.52 g/mol
Exact Mass478.15
IUPAC Name[4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(CS(=O)[O-])cc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H24F3N5O2S/c1-15-12-29(8-9-30(15)20-7-6-19(11-26-20)22(23,24)25)13-18-10-27-28-21(18)17-4-2-16(3-5-17)14-33(31)32/h2-7,10-11,15H,8-9,12-14H2,1H3,(H,27,28)(H,31,32)/p-1/t15-/m1/s1
InChIKeyWRZRNXPDWZXBMW-OAHLLOKOSA-M
XLogP3.58
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

Isopropyl-[6-piperazin-1-yl-4-(1H-pyrazol-4-yl)[2,4'']bipyridinyl-2''-yl]amine
CID 46899553
Cyclohexyl-[6-piperazin-1-yl-4-(1H-pyrazol-4-yl)[2,4'']bipyridinyl-2''-yl]amine
CID 46902013
3-(4-Fluorophenyl)-5-(Pyridin-2-Yl)-4,5,6,7-Tetrahydro-2h-Pyrazolo[4,3-C]pyridine
CID 91819625
example 71 [US20090306039]
CID 57999583
2-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-5-methanesulfonyl-pyridine
CID 10270065
4-Cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,3-c][1,8]naphthyridine
CID 24865251
Cyclohexyl-[6-piperazin-1-yl-4-(2H-pyrazol-3-yl)[2,4'']bipyridinyl-2''-yl]amine
CID 46899552
US9156811, Ddd85624
CID 57393582
N-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 145974778
N-Cyclohexyl-4-[3-(4-Fluorophenyl)-1h-Pyrazol-4-Yl]pyridin-2-Amine
CID 60138179
1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
CID 16188573
2-[3-Difluoromethyl-5-(4-ethyl-phenyl)-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 44386617

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate (CID 175259408) is [4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate is C[C@@H]1CN(Cc2cn[nH]c2-c2ccc(CS(=O)[O-])cc2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of [4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate?
The InChIKey is WRZRNXPDWZXBMW-OAHLLOKOSA-M. The full InChI is InChI=1S/C22H24F3N5O2S/c1-15-12-29(8-9-30(15)20-7-6-19(11-26-20)22(23,24)25)13-18-10-27-28-21(18)17-4-2-16(3-5-17)14-33(31)32/h2-7,10-11,15H,8-9,12-14H2,1H3,(H,27,28)(H,31,32)/p-1/t15-/m1/s1.
What are the key properties of [4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate?
[4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate has a molecular weight of 478.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate is sourced from PubChem (CID 175259408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).