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

C21H26F3N5O3 — CID 89431848

IUPAC2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid
SMILESNC(=O)C12CC3C[C@H](C1)C(C1C(Nc4ccnc(C(F)(F)F)n4)CCN1C(=O)O)[C@@H](C3)C2
InChIInChI=1S/C21H26F3N5O3/c22-21(23,24)18-26-3-1-14(28-18)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)/t10?,11-,12+,13?,15?,16?,20?
InChIKeyLUUNNADXFKVOTL-COIISDDHSA-N
MW453.47 g/mol
LogP2.96
Rot. Bonds4

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

2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 89431848) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID89431848
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Name2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid
SMILESNC(=O)C12CC3C[C@H](C1)C(C1C(Nc4ccnc(C(F)(F)F)n4)CCN1C(=O)O)[C@@H](C3)C2
InChIInChI=1S/C21H26F3N5O3/c22-21(23,24)18-26-3-1-14(28-18)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)/t10?,11-,12+,13?,15?,16?,20?
InChIKeyLUUNNADXFKVOTL-COIISDDHSA-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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Related Compounds

(2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 89431730
(2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid
CID 89431794
(3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid
CID 67479987
3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid
CID 89431911
3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431775
(3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid
CID 67480111
3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431830
3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431829
(2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431877
(3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid
CID 67155556
2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid
CID 89431759
(5-carbamoyl-2-adamantyl) (3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 52940907

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid (CID 89431848) is 2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid is NC(=O)C12CC3C[C@H](C1)C(C1C(Nc4ccnc(C(F)(F)F)n4)CCN1C(=O)O)[C@@H](C3)C2.
What is the InChIKey of 2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is LUUNNADXFKVOTL-COIISDDHSA-N. The full InChI is InChI=1S/C21H26F3N5O3/c22-21(23,24)18-26-3-1-14(28-18)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)/t10?,11-,12+,13?,15?,16?,20?.
What are the key properties of 2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid?
2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-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-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89431848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).