(2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C17H17F4N5O — CID 118008072

IUPAC(2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2)cc(-c2cnc(C(F)(F)F)nc2)n1
InChIInChI=1S/C17H17F4N5O/c1-9-2-10(5-23-15(27)14-4-12(18)8-22-14)3-13(26-9)11-6-24-16(25-7-11)17(19,20)21/h2-3,6-7,12,14,22H,4-5,8H2,1H3,(H,23,27)/t12-,14+/m1/s1
InChIKeyBLPDWMRFYQYFIM-OCCSQVGLSA-N
MW383.35 g/mol
LogP2.18
Rot. Bonds4

About (2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118008072) has the molecular formula C17H17F4N5O and a molecular weight of 383.35 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118008072
Molecular FormulaC17H17F4N5O
Molecular Weight383.35 g/mol
Exact Mass383.14
IUPAC Name(2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2)cc(-c2cnc(C(F)(F)F)nc2)n1
InChIInChI=1S/C17H17F4N5O/c1-9-2-10(5-23-15(27)14-4-12(18)8-22-14)3-13(26-9)11-6-24-16(25-7-11)17(19,20)21/h2-3,6-7,12,14,22H,4-5,8H2,1H3,(H,23,27)/t12-,14+/m1/s1
InChIKeyBLPDWMRFYQYFIM-OCCSQVGLSA-N
XLogP2.18
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 118008072) is (2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is Cc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2)cc(-c2cnc(C(F)(F)F)nc2)n1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BLPDWMRFYQYFIM-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H17F4N5O/c1-9-2-10(5-23-15(27)14-4-12(18)8-22-14)3-13(26-9)11-6-24-16(25-7-11)17(19,20)21/h2-3,6-7,12,14,22H,4-5,8H2,1H3,(H,23,27)/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 383.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118008072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).