(3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C15H19F3N4O — CID 120963828

IUPAC(3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1ncc(NC(=O)[C@@H]2CN(C)C[C@H]2C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C15H19F3N4O/c1-8-19-5-12(13(20-8)9-3-4-9)21-14(23)10-6-22(2)7-11(10)15(16,17)18/h5,9-11H,3-4,6-7H2,1-2H3,(H,21,23)/t10-,11-/m1/s1
InChIKeyABHHKVYZRABLHW-GHMZBOCLSA-N
MW328.34 g/mol
LogP2.34
Rot. Bonds3

About (3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120963828) has the molecular formula C15H19F3N4O and a molecular weight of 328.34 g/mol. Its IUPAC name is (3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120963828
Molecular FormulaC15H19F3N4O
Molecular Weight328.34 g/mol
Exact Mass328.15
IUPAC Name(3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1ncc(NC(=O)[C@@H]2CN(C)C[C@H]2C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C15H19F3N4O/c1-8-19-5-12(13(20-8)9-3-4-9)21-14(23)10-6-22(2)7-11(10)15(16,17)18/h5,9-11H,3-4,6-7H2,1-2H3,(H,21,23)/t10-,11-/m1/s1
InChIKeyABHHKVYZRABLHW-GHMZBOCLSA-N
XLogP2.34
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120963828) is (3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is Cc1ncc(NC(=O)[C@@H]2CN(C)C[C@H]2C(F)(F)F)c(C2CC2)n1.
What is the InChIKey of (3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is ABHHKVYZRABLHW-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H19F3N4O/c1-8-19-5-12(13(20-8)9-3-4-9)21-14(23)10-6-22(2)7-11(10)15(16,17)18/h5,9-11H,3-4,6-7H2,1-2H3,(H,21,23)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 328.34 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(4-cyclopropyl-2-methylpyrimidin-5-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).