(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide

C25H37N5O2 — CID 163337313

IUPAC(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCn1nc(C)c(CNC(=O)[C@@H]2C[C@@H](O)CN2C2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C25H37N5O2/c1-4-30-19(3)23(18(2)27-30)15-26-25(32)24-14-22(31)17-29(24)21-10-12-28(13-11-21)16-20-8-6-5-7-9-20/h5-9,21-22,24,31H,4,10-17H2,1-3H3,(H,26,32)/t22-,24+/m1/s1
InChIKeyLPVCPYYCAKYAAR-VWNXMTODSA-N
MW439.60 g/mol
LogP2.24
Rot. Bonds7

About (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163337313) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID163337313
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCn1nc(C)c(CNC(=O)[C@@H]2C[C@@H](O)CN2C2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C25H37N5O2/c1-4-30-19(3)23(18(2)27-30)15-26-25(32)24-14-22(31)17-29(24)21-10-12-28(13-11-21)16-20-8-6-5-7-9-20/h5-9,21-22,24,31H,4,10-17H2,1-3H3,(H,26,32)/t22-,24+/m1/s1
InChIKeyLPVCPYYCAKYAAR-VWNXMTODSA-N
XLogP2.24
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxy-N-pentan-3-ylpyrrolidine-2-carboxamide
CID 155881904
(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxy-N-phenylpyrrolidine-2-carboxamide
CID 155881903
(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-(cyclohexylmethyl)-4-hydroxypyrrolidine-2-carboxamide
CID 155881908
[(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxypyrrolidin-2-yl]-(4-propylpiperazin-1-yl)methanone
CID 163336543
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-3-hydroxypiperidin-1-yl]acetamide
CID 36923501
(3S)-3-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1,3-dicarboxamide
CID 8944646
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,3-dicyclopropylpropanamide
CID 48574002
3-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119694410
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]cyclobutanecarboxamide
CID 4305269
trans-(1S,2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 41447387
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119694423
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 24564882

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 163337313) is (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide is CCn1nc(C)c(CNC(=O)[C@@H]2C[C@@H](O)CN2C2CCN(Cc3ccccc3)CC2)c1C.
What is the InChIKey of (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is LPVCPYYCAKYAAR-VWNXMTODSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-4-30-19(3)23(18(2)27-30)15-26-25(32)24-14-22(31)17-29(24)21-10-12-28(13-11-21)16-20-8-6-5-7-9-20/h5-9,21-22,24,31H,4,10-17H2,1-3H3,(H,26,32)/t22-,24+/m1/s1.
What are the key properties of (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 439.60 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163337313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).