(2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

C16H14F4N6O3 — CID 122439749

IUPAC(2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C16H14F4N6O3/c17-9-1-12(26(6-9)15(28)29)13(27)21-5-10-2-11(25-7-24-10)8-3-22-14(23-4-8)16(18,19)20/h2-4,7,9,12H,1,5-6H2,(H,21,27)(H,28,29)/t9-,12+/m1/s1
InChIKeyPZAITIKFLLMRDC-SKDRFNHKSA-N
MW414.32 g/mol
LogP1.66
Rot. Bonds4

About (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 122439749) has the molecular formula C16H14F4N6O3 and a molecular weight of 414.32 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID122439749
Molecular FormulaC16H14F4N6O3
Molecular Weight414.32 g/mol
Exact Mass414.11
IUPAC Name(2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C16H14F4N6O3/c17-9-1-12(26(6-9)15(28)29)13(27)21-5-10-2-11(25-7-24-10)8-3-22-14(23-4-8)16(18,19)20/h2-4,7,9,12H,1,5-6H2,(H,21,27)(H,28,29)/t9-,12+/m1/s1
InChIKeyPZAITIKFLLMRDC-SKDRFNHKSA-N
XLogP1.66
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122439716
(2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008434
(2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 122439623
4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826124
(2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008912
(2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 122439717
(3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 145136580
4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 123341420
(2S,4R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019694
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 123718728
(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid
CID 126615821
(2S,4R)-N-[[6-(4-cyclopropylphenyl)pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019732

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 122439749) is (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is PZAITIKFLLMRDC-SKDRFNHKSA-N. The full InChI is InChI=1S/C16H14F4N6O3/c17-9-1-12(26(6-9)15(28)29)13(27)21-5-10-2-11(25-7-24-10)8-3-22-14(23-4-8)16(18,19)20/h2-4,7,9,12H,1,5-6H2,(H,21,27)(H,28,29)/t9-,12+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 414.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122439749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).