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

C17H16F3N5O4 — CID 122439717

IUPAC(2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1[C@H](O)CCN1C(=O)O
InChIInChI=1S/C17H16F3N5O4/c18-17(19,20)13-2-1-9(6-21-13)11-5-10(23-8-24-11)7-22-15(27)14-12(26)3-4-25(14)16(28)29/h1-2,5-6,8,12,14,26H,3-4,7H2,(H,22,27)(H,28,29)/t12-,14+/m1/s1
InChIKeyNTCUYBAUACJAMV-OCCSQVGLSA-N
MW411.34 g/mol
LogP1.29
Rot. Bonds4

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

(2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 122439717) has the molecular formula C17H16F3N5O4 and a molecular weight of 411.34 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID122439717
Molecular FormulaC17H16F3N5O4
Molecular Weight411.34 g/mol
Exact Mass411.12
IUPAC Name(2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1[C@H](O)CCN1C(=O)O
InChIInChI=1S/C17H16F3N5O4/c18-17(19,20)13-2-1-9(6-21-13)11-5-10(23-8-24-11)7-22-15(27)14-12(26)3-4-25(14)16(28)29/h1-2,5-6,8,12,14,26H,3-4,7H2,(H,22,27)(H,28,29)/t12-,14+/m1/s1
InChIKeyNTCUYBAUACJAMV-OCCSQVGLSA-N
XLogP1.29
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 122439717) is (2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1[C@H](O)CCN1C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is NTCUYBAUACJAMV-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H16F3N5O4/c18-17(19,20)13-2-1-9(6-21-13)11-5-10(23-8-24-11)7-22-15(27)14-12(26)3-4-25(14)16(28)29/h1-2,5-6,8,12,14,26H,3-4,7H2,(H,22,27)(H,28,29)/t12-,14+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
(2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 411.34 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122439717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).