(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide

C19H24F2N6O2S — CID 42644845

IUPAC(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@]2(C(N)=O)C(F)F)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C19H24F2N6O2S/c1-10-12(11-6-8-23-15(25-11)18(2,3)4)30-16(24-10)26-17(29)27-9-5-7-19(27,13(20)21)14(22)28/h6,8,13H,5,7,9H2,1-4H3,(H2,22,28)(H,24,26,29)/t19-/m1/s1
InChIKeyNLBFMNKCSLRWGV-LJQANCHMSA-N
MW438.50 g/mol
LogP3.32
Rot. Bonds4

About (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide

(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 42644845) has the molecular formula C19H24F2N6O2S and a molecular weight of 438.50 g/mol. Its IUPAC name is (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide
PubChem CID42644845
Molecular FormulaC19H24F2N6O2S
Molecular Weight438.50 g/mol
Exact Mass438.16
IUPAC Name(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@]2(C(N)=O)C(F)F)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C19H24F2N6O2S/c1-10-12(11-6-8-23-15(25-11)18(2,3)4)30-16(24-10)26-17(29)27-9-5-7-19(27,13(20)21)14(22)28/h6,8,13H,5,7,9H2,1-4H3,(H2,22,28)(H,24,26,29)/t19-/m1/s1
InChIKeyNLBFMNKCSLRWGV-LJQANCHMSA-N
XLogP3.32
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide (CID 42644845) is (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2CCC[C@]2(C(N)=O)C(F)F)sc1-c1ccnc(C(C)(C)C)n1.
What is the InChIKey of (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is NLBFMNKCSLRWGV-LJQANCHMSA-N. The full InChI is InChI=1S/C19H24F2N6O2S/c1-10-12(11-6-8-23-15(25-11)18(2,3)4)30-16(24-10)26-17(29)27-9-5-7-19(27,13(20)21)14(22)28/h6,8,13H,5,7,9H2,1-4H3,(H2,22,28)(H,24,26,29)/t19-/m1/s1.
What are the key properties of (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 438.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(difluoromethyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42644845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).