(3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C13H17F3N4O2 — CID 154756751

IUPAC(3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOc1nc(C)nc(N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)c1C
InChIInChI=1S/C13H17F3N4O2/c1-6-11(18-7(2)19-12(6)22-3)20-4-8(10(17)21)9(5-20)13(14,15)16/h8-9H,4-5H2,1-3H3,(H2,17,21)/t8-,9-/m1/s1
InChIKeyISBADDBQEFRPSU-RKDXNWHRSA-N
MW318.30 g/mol
LogP1.20
Rot. Bonds3

About (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 154756751) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID154756751
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name(3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOc1nc(C)nc(N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)c1C
InChIInChI=1S/C13H17F3N4O2/c1-6-11(18-7(2)19-12(6)22-3)20-4-8(10(17)21)9(5-20)13(14,15)16/h8-9H,4-5H2,1-3H3,(H2,17,21)/t8-,9-/m1/s1
InChIKeyISBADDBQEFRPSU-RKDXNWHRSA-N
XLogP1.20
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 154756751) is (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is COc1nc(C)nc(N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)c1C.
What is the InChIKey of (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is ISBADDBQEFRPSU-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-6-11(18-7(2)19-12(6)22-3)20-4-8(10(17)21)9(5-20)13(14,15)16/h8-9H,4-5H2,1-3H3,(H2,17,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 318.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 154756751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).