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

C21H26F3N5O3 — CID 89431730

IUPAC(2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
SMILESNC(=O)C12CC3CC(C1)C([C@@H]1C(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)/t10?,11?,12?,13?,15?,16-,20?/m0/s1
InChIKeyPAMSMSQPPDSBTE-RAZOHCBASA-N
MW453.47 g/mol
LogP2.96
Rot. Bonds4

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

(2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 89431730) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is (2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID89431730
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Name(2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
SMILESNC(=O)C12CC3CC(C1)C([C@@H]1C(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)/t10?,11?,12?,13?,15?,16-,20?/m0/s1
InChIKeyPAMSMSQPPDSBTE-RAZOHCBASA-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

(R)-3-(4-Trifluoromethyl-pyrimidin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 44473382
(2S)-1-[2-[[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11546837
4-hydroxy-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide
CID 11611578
4-[[2-Methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid
CID 25210723
4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide
CID 58656163
[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 66884116
[(1R)-5-carbamoyl-2-adamantyl] 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 66884117
[(1R)-5-carbamoyl-2-adamantyl] (3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 66884223
4-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid
CID 66884502
4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid
CID 66884503
(3R)-4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid
CID 66884505
(5-Carbamoyl-2-adamantyl) 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 67155356

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid (CID 89431730) is (2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid is NC(=O)C12CC3CC(C1)C([C@@H]1C(Nc4nccc(C(F)(F)F)n4)CCN1C(=O)O)C(C3)C2.
What is the InChIKey of (2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is PAMSMSQPPDSBTE-RAZOHCBASA-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)/t10?,11?,12?,13?,15?,16-,20?/m0/s1.
What are the key properties of (2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
(2R)-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 (2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89431730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).