[5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate

C25H31N5O3 — CID 66884530

IUPAC[5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESN#Cc1ccc(NC2CCN(C(=O)OC3C4CC5CC3CC(C(=O)NC3CC3)(C5)C4)C2)nc1
InChIInChI=1S/C25H31N5O3/c26-12-15-1-4-21(27-13-15)28-20-5-6-30(14-20)24(32)33-22-17-7-16-8-18(22)11-25(9-16,10-17)23(31)29-19-2-3-19/h1,4,13,16-20,22H,2-3,5-11,14H2,(H,27,28)(H,29,31)
InChIKeyGVAYQUGGTOXNPP-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.05
Rot. Bonds5

About [5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate

[5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate (PubChem CID 66884530) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is [5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
PubChem CID66884530
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name[5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESN#Cc1ccc(NC2CCN(C(=O)OC3C4CC5CC3CC(C(=O)NC3CC3)(C5)C4)C2)nc1
InChIInChI=1S/C25H31N5O3/c26-12-15-1-4-21(27-13-15)28-20-5-6-30(14-20)24(32)33-22-17-7-16-8-18(22)11-25(9-16,10-17)23(31)29-19-2-3-19/h1,4,13,16-20,22H,2-3,5-11,14H2,(H,27,28)(H,29,31)
InChIKeyGVAYQUGGTOXNPP-UHFFFAOYSA-N
XLogP3.05
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155545
(5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66883818
[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate
CID 66883688
(5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 58254888
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
(5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 76747223
(5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155519
[(1R)-5-methoxycarbonyl-2-adamantyl] 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155516
(5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate
CID 58171580
(5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 76747198
(5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 52940907
2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
CID 123329892

Frequently Asked Questions

What is the IUPAC name of [5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of [5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate (CID 66884530) is [5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for [5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for [5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate is N#Cc1ccc(NC2CCN(C(=O)OC3C4CC5CC3CC(C(=O)NC3CC3)(C5)C4)C2)nc1.
What is the InChIKey of [5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is GVAYQUGGTOXNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c26-12-15-1-4-21(27-13-15)28-20-5-6-30(14-20)24(32)33-22-17-7-16-8-18(22)11-25(9-16,10-17)23(31)29-19-2-3-19/h1,4,13,16-20,22H,2-3,5-11,14H2,(H,27,28)(H,29,31).
What are the key properties of [5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
[5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 449.56 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclopropylcarbamoyl)-2-adamantyl] 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66884530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).