2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide

C13H17F3N4O — CID 94822132

IUPAC2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
SMILESCc1nccc(C(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C13H17F3N4O/c1-9-17-4-2-11(19-9)12(21)18-6-10-3-5-20(7-10)8-13(14,15)16/h2,4,10H,3,5-8H2,1H3,(H,18,21)/t10-/m0/s1
InChIKeyCMFQFCANGVGBOA-JTQLQIEISA-N
MW302.30 g/mol
LogP1.40
Rot. Bonds4

About 2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide

2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 94822132) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
PubChem CID94822132
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
SMILESCc1nccc(C(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C13H17F3N4O/c1-9-17-4-2-11(19-9)12(21)18-6-10-3-5-20(7-10)8-13(14,15)16/h2,4,10H,3,5-8H2,1H3,(H,18,21)/t10-/m0/s1
InChIKeyCMFQFCANGVGBOA-JTQLQIEISA-N
XLogP1.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide (CID 94822132) is 2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide is Cc1nccc(C(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)n1.
What is the InChIKey of 2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is CMFQFCANGVGBOA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-9-17-4-2-11(19-9)12(21)18-6-10-3-5-20(7-10)8-13(14,15)16/h2,4,10H,3,5-8H2,1H3,(H,18,21)/t10-/m0/s1.
What are the key properties of 2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide?
2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 302.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 94822132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).