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

C26H33FN6O — CID 16749753

IUPAC(3R,5S)-1-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3,5-dimethylpiperazine
SMILESC[C@@H]1CN(Cc2ccn(-c3cccnc3N3CCC(Oc4ccc(F)cc4)CC3)n2)C[C@H](C)N1
InChIInChI=1S/C26H33FN6O/c1-19-16-31(17-20(2)29-19)18-22-9-15-33(30-22)25-4-3-12-28-26(25)32-13-10-24(11-14-32)34-23-7-5-21(27)6-8-23/h3-9,12,15,19-20,24,29H,10-11,13-14,16-18H2,1-2H3/t19-,20+
InChIKeyRYVDHQJKSJOJSK-BGYRXZFFSA-N
MW464.59 g/mol
LogP3.64
Rot. Bonds6

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

(3R,5S)-1-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3,5-dimethylpiperazine (PubChem CID 16749753) has the molecular formula C26H33FN6O and a molecular weight of 464.59 g/mol. Its IUPAC name is (3R,5S)-1-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3,5-dimethylpiperazine.

Molecular Properties

Compound Name(3R,5S)-1-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3,5-dimethylpiperazine
PubChem CID16749753
Molecular FormulaC26H33FN6O
Molecular Weight464.59 g/mol
Exact Mass464.27
IUPAC Name(3R,5S)-1-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3,5-dimethylpiperazine
SMILESC[C@@H]1CN(Cc2ccn(-c3cccnc3N3CCC(Oc4ccc(F)cc4)CC3)n2)C[C@H](C)N1
InChIInChI=1S/C26H33FN6O/c1-19-16-31(17-20(2)29-19)18-22-9-15-33(30-22)25-4-3-12-28-26(25)32-13-10-24(11-14-32)34-23-7-5-21(27)6-8-23/h3-9,12,15,19-20,24,29H,10-11,13-14,16-18H2,1-2H3/t19-,20+
InChIKeyRYVDHQJKSJOJSK-BGYRXZFFSA-N
XLogP3.64
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3,5-dimethylpiperazine?
The IUPAC name of (3R,5S)-1-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3,5-dimethylpiperazine (CID 16749753) is (3R,5S)-1-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3,5-dimethylpiperazine.
What is the SMILES notation for (3R,5S)-1-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3,5-dimethylpiperazine?
The canonical SMILES for (3R,5S)-1-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3,5-dimethylpiperazine is C[C@@H]1CN(Cc2ccn(-c3cccnc3N3CCC(Oc4ccc(F)cc4)CC3)n2)C[C@H](C)N1.
What is the InChIKey of (3R,5S)-1-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3,5-dimethylpiperazine?
The InChIKey is RYVDHQJKSJOJSK-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H33FN6O/c1-19-16-31(17-20(2)29-19)18-22-9-15-33(30-22)25-4-3-12-28-26(25)32-13-10-24(11-14-32)34-23-7-5-21(27)6-8-23/h3-9,12,15,19-20,24,29H,10-11,13-14,16-18H2,1-2H3/t19-,20+.
What are the key properties of (3R,5S)-1-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3,5-dimethylpiperazine?
(3R,5S)-1-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3,5-dimethylpiperazine has a molecular weight of 464.59 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3,5-dimethylpiperazine is sourced from PubChem (CID 16749753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).