(3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide

C14H19F3N4O3 — CID 110203667

IUPAC(3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)Cn2nc(C(F)(F)F)cc2C)C[C@H]1CO
InChIInChI=1S/C14H19F3N4O3/c1-8-3-11(14(15,16)17)19-21(8)6-12(23)20-4-9(7-22)10(5-20)13(24)18-2/h3,9-10,22H,4-7H2,1-2H3,(H,18,24)/t9-,10+/m0/s1
InChIKeyXWUTWADHPLEHRV-VHSXEESVSA-N
MW348.33 g/mol
LogP0.02
Rot. Bonds4

About (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide

(3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide (PubChem CID 110203667) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide
PubChem CID110203667
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Name(3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)Cn2nc(C(F)(F)F)cc2C)C[C@H]1CO
InChIInChI=1S/C14H19F3N4O3/c1-8-3-11(14(15,16)17)19-21(8)6-12(23)20-4-9(7-22)10(5-20)13(24)18-2/h3,9-10,22H,4-7H2,1-2H3,(H,18,24)/t9-,10+/m0/s1
InChIKeyXWUTWADHPLEHRV-VHSXEESVSA-N
XLogP0.02
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide (CID 110203667) is (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)Cn2nc(C(F)(F)F)cc2C)C[C@H]1CO.
What is the InChIKey of (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide?
The InChIKey is XWUTWADHPLEHRV-VHSXEESVSA-N. The full InChI is InChI=1S/C14H19F3N4O3/c1-8-3-11(14(15,16)17)19-21(8)6-12(23)20-4-9(7-22)10(5-20)13(24)18-2/h3,9-10,22H,4-7H2,1-2H3,(H,18,24)/t9-,10+/m0/s1.
What are the key properties of (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide?
(3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide has a molecular weight of 348.33 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).