2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide

C16H19F3N6O2 — CID 138012871

IUPAC2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
SMILESCOCC(=O)N[C@@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1c1ccnn1C
InChIInChI=1S/C16H19F3N6O2/c1-24-12(3-6-21-24)10-7-25(8-11(10)22-14(26)9-27-2)15-20-5-4-13(23-15)16(17,18)19/h3-6,10-11H,7-9H2,1-2H3,(H,22,26)/t10-,11-/m1/s1
InChIKeyFLKHIEXSMZTCCI-GHMZBOCLSA-N
MW384.36 g/mol
LogP0.96
Rot. Bonds5

About 2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide

2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide (PubChem CID 138012871) has the molecular formula C16H19F3N6O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
PubChem CID138012871
Molecular FormulaC16H19F3N6O2
Molecular Weight384.36 g/mol
Exact Mass384.15
IUPAC Name2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
SMILESCOCC(=O)N[C@@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1c1ccnn1C
InChIInChI=1S/C16H19F3N6O2/c1-24-12(3-6-21-24)10-7-25(8-11(10)22-14(26)9-27-2)15-20-5-4-13(23-15)16(17,18)19/h3-6,10-11H,7-9H2,1-2H3,(H,22,26)/t10-,11-/m1/s1
InChIKeyFLKHIEXSMZTCCI-GHMZBOCLSA-N
XLogP0.96
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide (CID 138012871) is 2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide is COCC(=O)N[C@@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1c1ccnn1C.
What is the InChIKey of 2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is FLKHIEXSMZTCCI-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H19F3N6O2/c1-24-12(3-6-21-24)10-7-25(8-11(10)22-14(26)9-27-2)15-20-5-4-13(23-15)16(17,18)19/h3-6,10-11H,7-9H2,1-2H3,(H,22,26)/t10-,11-/m1/s1.
What are the key properties of 2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide?
2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 384.36 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 138012871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).