N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C16H19F3N6O2 — CID 146115647

IUPACN-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCO[C@H]1C[C@@H](CNC(=O)c2cc(C(F)(F)F)n(C)n2)N(c2ccncn2)C1
InChIInChI=1S/C16H19F3N6O2/c1-24-13(16(17,18)19)6-12(23-24)15(26)21-7-10-5-11(27-2)8-25(10)14-3-4-20-9-22-14/h3-4,6,9-11H,5,7-8H2,1-2H3,(H,21,26)/t10-,11-/m0/s1
InChIKeyPJRYMFOUFJOFHP-QWRGUYRKSA-N
MW384.36 g/mol
LogP1.25
Rot. Bonds5

About N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 146115647) has the molecular formula C16H19F3N6O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID146115647
Molecular FormulaC16H19F3N6O2
Molecular Weight384.36 g/mol
Exact Mass384.15
IUPAC NameN-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCO[C@H]1C[C@@H](CNC(=O)c2cc(C(F)(F)F)n(C)n2)N(c2ccncn2)C1
InChIInChI=1S/C16H19F3N6O2/c1-24-13(16(17,18)19)6-12(23-24)15(26)21-7-10-5-11(27-2)8-25(10)14-3-4-20-9-22-14/h3-4,6,9-11H,5,7-8H2,1-2H3,(H,21,26)/t10-,11-/m0/s1
InChIKeyPJRYMFOUFJOFHP-QWRGUYRKSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 146115647) is N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is CO[C@H]1C[C@@H](CNC(=O)c2cc(C(F)(F)F)n(C)n2)N(c2ccncn2)C1.
What is the InChIKey of N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is PJRYMFOUFJOFHP-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H19F3N6O2/c1-24-13(16(17,18)19)6-12(23-24)15(26)21-7-10-5-11(27-2)8-25(10)14-3-4-20-9-22-14/h3-4,6,9-11H,5,7-8H2,1-2H3,(H,21,26)/t10-,11-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 384.36 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 146115647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).