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

C16H14ClF4N5O — CID 118008482

IUPAC(2S,4R)-N-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-4-fluoro-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1C[C@@H](F)CN1)c1cc(Cl)nc(-c2cnc(C(F)(F)F)nc2)c1
InChIInChI=1S/C16H14ClF4N5O/c1-26(14(27)12-2-9(18)7-22-12)10-3-11(25-13(17)4-10)8-5-23-15(24-6-8)16(19,20)21/h3-6,9,12,22H,2,7H2,1H3/t9-,12+/m1/s1
InChIKeyPZBFTBKYNJIQPF-SKDRFNHKSA-N
MW403.77 g/mol
LogP2.87
Rot. Bonds3

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

(2S,4R)-N-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-4-fluoro-N-methylpyrrolidine-2-carboxamide (PubChem CID 118008482) has the molecular formula C16H14ClF4N5O and a molecular weight of 403.77 g/mol. Its IUPAC name is (2S,4R)-N-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-4-fluoro-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-4-fluoro-N-methylpyrrolidine-2-carboxamide
PubChem CID118008482
Molecular FormulaC16H14ClF4N5O
Molecular Weight403.77 g/mol
Exact Mass403.08
IUPAC Name(2S,4R)-N-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-4-fluoro-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1C[C@@H](F)CN1)c1cc(Cl)nc(-c2cnc(C(F)(F)F)nc2)c1
InChIInChI=1S/C16H14ClF4N5O/c1-26(14(27)12-2-9(18)7-22-12)10-3-11(25-13(17)4-10)8-5-23-15(24-6-8)16(19,20)21/h3-6,9,12,22H,2,7H2,1H3/t9-,12+/m1/s1
InChIKeyPZBFTBKYNJIQPF-SKDRFNHKSA-N
XLogP2.87
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-4-fluoro-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-4-fluoro-N-methylpyrrolidine-2-carboxamide (CID 118008482) is (2S,4R)-N-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-4-fluoro-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-4-fluoro-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-4-fluoro-N-methylpyrrolidine-2-carboxamide is CN(C(=O)[C@@H]1C[C@@H](F)CN1)c1cc(Cl)nc(-c2cnc(C(F)(F)F)nc2)c1.
What is the InChIKey of (2S,4R)-N-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-4-fluoro-N-methylpyrrolidine-2-carboxamide?
The InChIKey is PZBFTBKYNJIQPF-SKDRFNHKSA-N. The full InChI is InChI=1S/C16H14ClF4N5O/c1-26(14(27)12-2-9(18)7-22-12)10-3-11(25-13(17)4-10)8-5-23-15(24-6-8)16(19,20)21/h3-6,9,12,22H,2,7H2,1H3/t9-,12+/m1/s1.
What are the key properties of (2S,4R)-N-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-4-fluoro-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-N-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-4-fluoro-N-methylpyrrolidine-2-carboxamide has a molecular weight of 403.77 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-4-fluoro-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).