(2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide

C13H19F2N5O — CID 167923376

IUPAC(2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CC(F)(F)CN1c1ncnc(C(C)(C)C)n1
InChIInChI=1S/C13H19F2N5O/c1-12(2,3)10-17-7-18-11(19-10)20-6-13(14,15)5-8(20)9(21)16-4/h7-8H,5-6H2,1-4H3,(H,16,21)/t8-/m0/s1
InChIKeyVHRATWDDCICSQN-QMMMGPOBSA-N
MW299.33 g/mol
LogP1.13
Rot. Bonds2

About (2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide

(2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide (PubChem CID 167923376) has the molecular formula C13H19F2N5O and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide
PubChem CID167923376
Molecular FormulaC13H19F2N5O
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Name(2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CC(F)(F)CN1c1ncnc(C(C)(C)C)n1
InChIInChI=1S/C13H19F2N5O/c1-12(2,3)10-17-7-18-11(19-10)20-6-13(14,15)5-8(20)9(21)16-4/h7-8H,5-6H2,1-4H3,(H,16,21)/t8-/m0/s1
InChIKeyVHRATWDDCICSQN-QMMMGPOBSA-N
XLogP1.13
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide (CID 167923376) is (2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1CC(F)(F)CN1c1ncnc(C(C)(C)C)n1.
What is the InChIKey of (2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide?
The InChIKey is VHRATWDDCICSQN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19F2N5O/c1-12(2,3)10-17-7-18-11(19-10)20-6-13(14,15)5-8(20)9(21)16-4/h7-8H,5-6H2,1-4H3,(H,16,21)/t8-/m0/s1.
What are the key properties of (2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide?
(2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide has a molecular weight of 299.33 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-tert-butyl-1,3,5-triazin-2-yl)-4,4-difluoro-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 167923376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).