2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid

C21H26F3N5O3 — CID 89431729

IUPAC2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
SMILESNC(=O)C12CC3CC(C1)C(C1C(Nc4nccc(C(F)(F)F)n4)CCN1C(=O)O)C(C3)C2
InChIInChI=1S/C21H26F3N5O3/c22-21(23,24)14-1-3-26-18(28-14)27-13-2-4-29(19(31)32)16(13)15-11-5-10-6-12(15)9-20(7-10,8-11)17(25)30/h1,3,10-13,15-16H,2,4-9H2,(H2,25,30)(H,31,32)(H,26,27,28)
InChIKeyPAMSMSQPPDSBTE-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.96
Rot. Bonds4

About 2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid

2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 89431729) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID89431729
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Name2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
SMILESNC(=O)C12CC3CC(C1)C(C1C(Nc4nccc(C(F)(F)F)n4)CCN1C(=O)O)C(C3)C2
InChIInChI=1S/C21H26F3N5O3/c22-21(23,24)14-1-3-26-18(28-14)27-13-2-4-29(19(31)32)16(13)15-11-5-10-6-12(15)9-20(7-10,8-11)17(25)30/h1,3,10-13,15-16H,2,4-9H2,(H2,25,30)(H,31,32)(H,26,27,28)
InChIKeyPAMSMSQPPDSBTE-UHFFFAOYSA-N
XLogP2.96
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid (CID 89431729) is 2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid is NC(=O)C12CC3CC(C1)C(C1C(Nc4nccc(C(F)(F)F)n4)CCN1C(=O)O)C(C3)C2.
What is the InChIKey of 2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is PAMSMSQPPDSBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3/c22-21(23,24)14-1-3-26-18(28-14)27-13-2-4-29(19(31)32)16(13)15-11-5-10-6-12(15)9-20(7-10,8-11)17(25)30/h1,3,10-13,15-16H,2,4-9H2,(H2,25,30)(H,31,32)(H,26,27,28).
What are the key properties of 2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 453.47 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89431729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).