(3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine

C25H31FN6O — CID 16749783

IUPAC(3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine
SMILESC[C@H]1CN(Cc2ccn(-c3cccnc3N3CCC(Oc4cccc(F)c4)CC3)n2)CCN1
InChIInChI=1S/C25H31FN6O/c1-19-17-30(15-11-27-19)18-21-7-14-32(29-21)24-6-3-10-28-25(24)31-12-8-22(9-13-31)33-23-5-2-4-20(26)16-23/h2-7,10,14,16,19,22,27H,8-9,11-13,15,17-18H2,1H3/t19-/m0/s1
InChIKeyPQHGQOVMIUJIQT-IBGZPJMESA-N
MW450.56 g/mol
LogP3.25
Rot. Bonds6

About (3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine

(3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine (PubChem CID 16749783) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is (3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine
PubChem CID16749783
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC Name(3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine
SMILESC[C@H]1CN(Cc2ccn(-c3cccnc3N3CCC(Oc4cccc(F)c4)CC3)n2)CCN1
InChIInChI=1S/C25H31FN6O/c1-19-17-30(15-11-27-19)18-21-7-14-32(29-21)24-6-3-10-28-25(24)31-12-8-22(9-13-31)33-23-5-2-4-20(26)16-23/h2-7,10,14,16,19,22,27H,8-9,11-13,15,17-18H2,1H3/t19-/m0/s1
InChIKeyPQHGQOVMIUJIQT-IBGZPJMESA-N
XLogP3.25
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine (CID 16749783) is (3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine is C[C@H]1CN(Cc2ccn(-c3cccnc3N3CCC(Oc4cccc(F)c4)CC3)n2)CCN1.
What is the InChIKey of (3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine?
The InChIKey is PQHGQOVMIUJIQT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31FN6O/c1-19-17-30(15-11-27-19)18-21-7-14-32(29-21)24-6-3-10-28-25(24)31-12-8-22(9-13-31)33-23-5-2-4-20(26)16-23/h2-7,10,14,16,19,22,27H,8-9,11-13,15,17-18H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine?
(3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine has a molecular weight of 450.56 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-3-methylpiperazine is sourced from PubChem (CID 16749783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).