2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide

C15H21F3N4O2 — CID 138035361

IUPAC2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccnc(N2CCCC2)n1)[C@H](O)C(F)(F)F
InChIInChI=1S/C15H21F3N4O2/c1-9(2)11(12(23)15(16,17)18)21-13(24)10-5-6-19-14(20-10)22-7-3-4-8-22/h5-6,9,11-12,23H,3-4,7-8H2,1-2H3,(H,21,24)/t11-,12-/m0/s1
InChIKeyKZEPEDYHKCVJIY-RYUDHWBXSA-N
MW346.35 g/mol
LogP1.75
Rot. Bonds5

About 2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide

2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide (PubChem CID 138035361) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide
PubChem CID138035361
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccnc(N2CCCC2)n1)[C@H](O)C(F)(F)F
InChIInChI=1S/C15H21F3N4O2/c1-9(2)11(12(23)15(16,17)18)21-13(24)10-5-6-19-14(20-10)22-7-3-4-8-22/h5-6,9,11-12,23H,3-4,7-8H2,1-2H3,(H,21,24)/t11-,12-/m0/s1
InChIKeyKZEPEDYHKCVJIY-RYUDHWBXSA-N
XLogP1.75
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide (CID 138035361) is 2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide is CC(C)[C@H](NC(=O)c1ccnc(N2CCCC2)n1)[C@H](O)C(F)(F)F.
What is the InChIKey of 2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide?
The InChIKey is KZEPEDYHKCVJIY-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-9(2)11(12(23)15(16,17)18)21-13(24)10-5-6-19-14(20-10)22-7-3-4-8-22/h5-6,9,11-12,23H,3-4,7-8H2,1-2H3,(H,21,24)/t11-,12-/m0/s1.
What are the key properties of 2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide?
2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide has a molecular weight of 346.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 138035361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).