(2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide

C23H29N5O2 — CID 118754298

IUPAC(2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C1CCN(c2ccc(C(=O)NCc3cccnc3)cc2)CC1
InChIInChI=1S/C23H29N5O2/c24-22(29)21-4-2-12-28(21)20-9-13-27(14-10-20)19-7-5-18(6-8-19)23(30)26-16-17-3-1-11-25-15-17/h1,3,5-8,11,15,20-21H,2,4,9-10,12-14,16H2,(H2,24,29)(H,26,30)/t21-/m0/s1
InChIKeyLZUQDVGPOTWQDK-NRFANRHFSA-N
MW407.52 g/mol
LogP1.93
Rot. Bonds6

About (2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide

(2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 118754298) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID118754298
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name(2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C1CCN(c2ccc(C(=O)NCc3cccnc3)cc2)CC1
InChIInChI=1S/C23H29N5O2/c24-22(29)21-4-2-12-28(21)20-9-13-27(14-10-20)19-7-5-18(6-8-19)23(30)26-16-17-3-1-11-25-15-17/h1,3,5-8,11,15,20-21H,2,4,9-10,12-14,16H2,(H2,24,29)(H,26,30)/t21-/m0/s1
InChIKeyLZUQDVGPOTWQDK-NRFANRHFSA-N
XLogP1.93
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(3R)-3-(3-methylphenyl)piperidin-1-yl]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 26277410
4-[4-[2-(cyclohexen-1-yl)ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 26402975
N-(pyridin-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044237
2-(4-piperidin-1-ylanilino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 109258918
5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109226474
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109157937
4-[4-(2-imidazo[2,1-b][1,3]thiazol-6-ylethylamino)piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 42276196
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926
N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827823
4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 42480056
4-[4-(3-indazol-1-ylpropylamino)piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 42169432
4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108615

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide (CID 118754298) is (2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C1CCN(c2ccc(C(=O)NCc3cccnc3)cc2)CC1.
What is the InChIKey of (2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is LZUQDVGPOTWQDK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N5O2/c24-22(29)21-4-2-12-28(21)20-9-13-27(14-10-20)19-7-5-18(6-8-19)23(30)26-16-17-3-1-11-25-15-17/h1,3,5-8,11,15,20-21H,2,4,9-10,12-14,16H2,(H2,24,29)(H,26,30)/t21-/m0/s1.
What are the key properties of (2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118754298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).