(3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine

C26H33FN6O — CID 69128312

IUPAC(3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine
SMILESC[C@@H]1CN(C(c2ccn[nH]2)c2cccnc2N2CCC(Oc3ccccc3F)CC2)C[C@H](C)N1
InChIInChI=1S/C26H33FN6O/c1-18-16-33(17-19(2)30-18)25(23-9-13-29-31-23)21-6-5-12-28-26(21)32-14-10-20(11-15-32)34-24-8-4-3-7-22(24)27/h3-9,12-13,18-20,25,30H,10-11,14-17H2,1-2H3,(H,29,31)/t18-,19+,25?
InChIKeyYOOVYUBHRXMPIC-OOEJVQDLSA-N
MW464.59 g/mol
LogP3.76
Rot. Bonds6

About (3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine

(3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine (PubChem CID 69128312) has the molecular formula C26H33FN6O and a molecular weight of 464.59 g/mol. Its IUPAC name is (3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine.

Molecular Properties

Compound Name(3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine
PubChem CID69128312
Molecular FormulaC26H33FN6O
Molecular Weight464.59 g/mol
Exact Mass464.27
IUPAC Name(3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine
SMILESC[C@@H]1CN(C(c2ccn[nH]2)c2cccnc2N2CCC(Oc3ccccc3F)CC2)C[C@H](C)N1
InChIInChI=1S/C26H33FN6O/c1-18-16-33(17-19(2)30-18)25(23-9-13-29-31-23)21-6-5-12-28-26(21)32-14-10-20(11-15-32)34-24-8-4-3-7-22(24)27/h3-9,12-13,18-20,25,30H,10-11,14-17H2,1-2H3,(H,29,31)/t18-,19+,25?
InChIKeyYOOVYUBHRXMPIC-OOEJVQDLSA-N
XLogP3.76
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine?
The IUPAC name of (3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine (CID 69128312) is (3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine.
What is the SMILES notation for (3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine?
The canonical SMILES for (3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine is C[C@@H]1CN(C(c2ccn[nH]2)c2cccnc2N2CCC(Oc3ccccc3F)CC2)C[C@H](C)N1.
What is the InChIKey of (3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine?
The InChIKey is YOOVYUBHRXMPIC-OOEJVQDLSA-N. The full InChI is InChI=1S/C26H33FN6O/c1-18-16-33(17-19(2)30-18)25(23-9-13-29-31-23)21-6-5-12-28-26(21)32-14-10-20(11-15-32)34-24-8-4-3-7-22(24)27/h3-9,12-13,18-20,25,30H,10-11,14-17H2,1-2H3,(H,29,31)/t18-,19+,25?.
What are the key properties of (3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine?
(3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine has a molecular weight of 464.59 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[[2-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(1H-pyrazol-5-yl)methyl]-3,5-dimethylpiperazine is sourced from PubChem (CID 69128312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).