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

C16H20F3N7O2 — CID 91911185

IUPAC(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-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]1c1n[nH]c(C)n1
InChIInChI=1S/C16H20F3N7O2/c1-8-4-12(16(17,18)19)24-26(8)7-13(27)25-5-10(11(6-25)15(28)20-3)14-21-9(2)22-23-14/h4,10-11H,5-7H2,1-3H3,(H,20,28)(H,21,22,23)/t10-,11-/m1/s1
InChIKeyVYGFAZFAIAXYPX-GHMZBOCLSA-N
MW399.38 g/mol
LogP0.63
Rot. Bonds4

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

(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide (PubChem CID 91911185) has the molecular formula C16H20F3N7O2 and a molecular weight of 399.38 g/mol. Its IUPAC name is (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide
PubChem CID91911185
Molecular FormulaC16H20F3N7O2
Molecular Weight399.38 g/mol
Exact Mass399.16
IUPAC Name(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-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]1c1n[nH]c(C)n1
InChIInChI=1S/C16H20F3N7O2/c1-8-4-12(16(17,18)19)24-26(8)7-13(27)25-5-10(11(6-25)15(28)20-3)14-21-9(2)22-23-14/h4,10-11H,5-7H2,1-3H3,(H,20,28)(H,21,22,23)/t10-,11-/m1/s1
InChIKeyVYGFAZFAIAXYPX-GHMZBOCLSA-N
XLogP0.63
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide (CID 91911185) is (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-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]1c1n[nH]c(C)n1.
What is the InChIKey of (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide?
The InChIKey is VYGFAZFAIAXYPX-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H20F3N7O2/c1-8-4-12(16(17,18)19)24-26(8)7-13(27)25-5-10(11(6-25)15(28)20-3)14-21-9(2)22-23-14/h4,10-11H,5-7H2,1-3H3,(H,20,28)(H,21,22,23)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide?
(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide has a molecular weight of 399.38 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 91911185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).