(2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

C18H18F3N5O4 — CID 122439622

IUPAC(2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCC1(O)C[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(C(=O)O)C1
InChIInChI=1S/C18H18F3N5O4/c1-17(30)5-13(26(8-17)16(28)29)15(27)23-7-11-4-12(25-9-24-11)10-2-3-14(22-6-10)18(19,20)21/h2-4,6,9,13,30H,5,7-8H2,1H3,(H,23,27)(H,28,29)/t13-,17?/m0/s1
InChIKeyNPCFFXPUCOVQQD-CWQZNGJJSA-N
MW425.37 g/mol
LogP1.68
Rot. Bonds4

About (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

(2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 122439622) has the molecular formula C18H18F3N5O4 and a molecular weight of 425.37 g/mol. Its IUPAC name is (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID122439622
Molecular FormulaC18H18F3N5O4
Molecular Weight425.37 g/mol
Exact Mass425.13
IUPAC Name(2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCC1(O)C[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(C(=O)O)C1
InChIInChI=1S/C18H18F3N5O4/c1-17(30)5-13(26(8-17)16(28)29)15(27)23-7-11-4-12(25-9-24-11)10-2-3-14(22-6-10)18(19,20)21/h2-4,6,9,13,30H,5,7-8H2,1H3,(H,23,27)(H,28,29)/t13-,17?/m0/s1
InChIKeyNPCFFXPUCOVQQD-CWQZNGJJSA-N
XLogP1.68
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 122439622) is (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is CC1(O)C[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(C(=O)O)C1.
What is the InChIKey of (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is NPCFFXPUCOVQQD-CWQZNGJJSA-N. The full InChI is InChI=1S/C18H18F3N5O4/c1-17(30)5-13(26(8-17)16(28)29)15(27)23-7-11-4-12(25-9-24-11)10-2-3-14(22-6-10)18(19,20)21/h2-4,6,9,13,30H,5,7-8H2,1H3,(H,23,27)(H,28,29)/t13-,17?/m0/s1.
What are the key properties of (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
(2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 425.37 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122439622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).