(2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C17H14ClF4N5O3 — CID 118007903

IUPAC(2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(Cl)nc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C17H14ClF4N5O3/c18-13-2-8(4-23-14(28)12-3-10(19)7-27(12)16(29)30)1-11(26-13)9-5-24-15(25-6-9)17(20,21)22/h1-2,5-6,10,12H,3-4,7H2,(H,23,28)(H,29,30)/t10-,12+/m1/s1
InChIKeyDYNLLMBNKIINGW-PWSUYJOCSA-N
MW447.78 g/mol
LogP2.92
Rot. Bonds4

About (2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 118007903) has the molecular formula C17H14ClF4N5O3 and a molecular weight of 447.78 g/mol. Its IUPAC name is (2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID118007903
Molecular FormulaC17H14ClF4N5O3
Molecular Weight447.78 g/mol
Exact Mass447.07
IUPAC Name(2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(Cl)nc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C17H14ClF4N5O3/c18-13-2-8(4-23-14(28)12-3-10(19)7-27(12)16(29)30)1-11(26-13)9-5-24-15(25-6-9)17(20,21)22/h1-2,5-6,10,12H,3-4,7H2,(H,23,28)(H,29,30)/t10-,12+/m1/s1
InChIKeyDYNLLMBNKIINGW-PWSUYJOCSA-N
XLogP2.92
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.78
LogP ≤ 52.92
H-Bond Donors ≤ 52
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)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 118007903) is (2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(NCc1cc(Cl)nc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is DYNLLMBNKIINGW-PWSUYJOCSA-N. The full InChI is InChI=1S/C17H14ClF4N5O3/c18-13-2-8(4-23-14(28)12-3-10(19)7-27(12)16(29)30)1-11(26-13)9-5-24-15(25-6-9)17(20,21)22/h1-2,5-6,10,12H,3-4,7H2,(H,23,28)(H,29,30)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 447.78 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118007903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).