N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine

C23H29N5O2S — CID 56682526

IUPACN-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine
SMILESCCn1cc(C(NC2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)c2cccnc2)cn1
InChIInChI=1S/C23H29N5O2S/c1-3-28-17-19(16-25-28)23(18-5-4-12-24-15-18)26-20-10-13-27(14-11-20)21-6-8-22(9-7-21)31(2,29)30/h4-9,12,15-17,20,23,26H,3,10-11,13-14H2,1-2H3
InChIKeyBQXPLSLDXAOCDJ-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.05
Rot. Bonds7

About N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine

N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine (PubChem CID 56682526) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine
PubChem CID56682526
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine
SMILESCCn1cc(C(NC2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)c2cccnc2)cn1
InChIInChI=1S/C23H29N5O2S/c1-3-28-17-19(16-25-28)23(18-5-4-12-24-15-18)26-20-10-13-27(14-11-20)21-6-8-22(9-7-21)31(2,29)30/h4-9,12,15-17,20,23,26H,3,10-11,13-14H2,1-2H3
InChIKeyBQXPLSLDXAOCDJ-UHFFFAOYSA-N
XLogP3.05
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine (CID 56682526) is N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine is CCn1cc(C(NC2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)c2cccnc2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine?
The InChIKey is BQXPLSLDXAOCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-3-28-17-19(16-25-28)23(18-5-4-12-24-15-18)26-20-10-13-27(14-11-20)21-6-8-22(9-7-21)31(2,29)30/h4-9,12,15-17,20,23,26H,3,10-11,13-14H2,1-2H3.
What are the key properties of N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine?
N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine has a molecular weight of 439.59 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-(4-methylsulfonylphenyl)piperidin-4-amine is sourced from PubChem (CID 56682526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).