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

C17H17F4N5O2 — CID 118019966

IUPAC(2S,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C17H17F4N5O2/c1-28-14-8-23-12(10-5-25-16(26-6-10)17(19,20)21)2-9(14)4-24-15(27)13-3-11(18)7-22-13/h2,5-6,8,11,13,22H,3-4,7H2,1H3,(H,24,27)/t11-,13+/m1/s1
InChIKeyICGLGHABQUEPDS-YPMHNXCESA-N
MW399.35 g/mol
LogP1.88
Rot. Bonds5

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

(2S,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019966) has the molecular formula C17H17F4N5O2 and a molecular weight of 399.35 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118019966
Molecular FormulaC17H17F4N5O2
Molecular Weight399.35 g/mol
Exact Mass399.13
IUPAC Name(2S,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C17H17F4N5O2/c1-28-14-8-23-12(10-5-25-16(26-6-10)17(19,20)21)2-9(14)4-24-15(27)13-3-11(18)7-22-13/h2,5-6,8,11,13,22H,3-4,7H2,1H3,(H,24,27)/t11-,13+/m1/s1
InChIKeyICGLGHABQUEPDS-YPMHNXCESA-N
XLogP1.88
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 118019966) is (2S,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is COc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is ICGLGHABQUEPDS-YPMHNXCESA-N. The full InChI is InChI=1S/C17H17F4N5O2/c1-28-14-8-23-12(10-5-25-16(26-6-10)17(19,20)21)2-9(14)4-24-15(27)13-3-11(18)7-22-13/h2,5-6,8,11,13,22H,3-4,7H2,1H3,(H,24,27)/t11-,13+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 399.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).