(2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

C15H21F3N6O — CID 70774472

IUPAC(2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](N)CN1c1cc(C(F)(F)F)nc(N2CCCC2)n1
InChIInChI=1S/C15H21F3N6O/c1-20-13(25)10-6-9(19)8-24(10)12-7-11(15(16,17)18)21-14(22-12)23-4-2-3-5-23/h7,9-10H,2-6,8,19H2,1H3,(H,20,25)/t9-,10+/m1/s1
InChIKeyKYQRTCCNRXOSOR-ZJUUUORDSA-N
MW358.37 g/mol
LogP0.75
Rot. Bonds3

About (2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 70774472) has the molecular formula C15H21F3N6O and a molecular weight of 358.37 g/mol. Its IUPAC name is (2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID70774472
Molecular FormulaC15H21F3N6O
Molecular Weight358.37 g/mol
Exact Mass358.17
IUPAC Name(2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](N)CN1c1cc(C(F)(F)F)nc(N2CCCC2)n1
InChIInChI=1S/C15H21F3N6O/c1-20-13(25)10-6-9(19)8-24(10)12-7-11(15(16,17)18)21-14(22-12)23-4-2-3-5-23/h7,9-10H,2-6,8,19H2,1H3,(H,20,25)/t9-,10+/m1/s1
InChIKeyKYQRTCCNRXOSOR-ZJUUUORDSA-N
XLogP0.75
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 70774472) is (2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](N)CN1c1cc(C(F)(F)F)nc(N2CCCC2)n1.
What is the InChIKey of (2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is KYQRTCCNRXOSOR-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H21F3N6O/c1-20-13(25)10-6-9(19)8-24(10)12-7-11(15(16,17)18)21-14(22-12)23-4-2-3-5-23/h7,9-10H,2-6,8,19H2,1H3,(H,20,25)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 358.37 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N-methyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70774472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).