(2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

C18H15F5N4O3 — CID 122439623

IUPAC(2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C18H15F5N4O3/c19-11-5-14(27(8-11)17(29)30)16(28)25-7-12-3-9(4-15(20)26-12)13-2-1-10(6-24-13)18(21,22)23/h1-4,6,11,14H,5,7-8H2,(H,25,28)(H,29,30)/t11-,14+/m1/s1
InChIKeySYQZHTKYKGMQDP-RISCZKNCSA-N
MW430.33 g/mol
LogP3.01
Rot. Bonds4

About (2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 122439623) has the molecular formula C18H15F5N4O3 and a molecular weight of 430.33 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID122439623
Molecular FormulaC18H15F5N4O3
Molecular Weight430.33 g/mol
Exact Mass430.11
IUPAC Name(2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C18H15F5N4O3/c19-11-5-14(27(8-11)17(29)30)16(28)25-7-12-3-9(4-15(20)26-12)13-2-1-10(6-24-13)18(21,22)23/h1-4,6,11,14H,5,7-8H2,(H,25,28)(H,29,30)/t11-,14+/m1/s1
InChIKeySYQZHTKYKGMQDP-RISCZKNCSA-N
XLogP3.01
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 118008157
(2S)-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 144826207
(2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 122439749
(2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008434
(2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008912
(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid
CID 126615821
4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 123341420
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)piperidin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 159092585
tert-butyl (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122439716
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019689
(2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 126622904
(2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019887

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 122439623) is (2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is O=C(NCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is SYQZHTKYKGMQDP-RISCZKNCSA-N. The full InChI is InChI=1S/C18H15F5N4O3/c19-11-5-14(27(8-11)17(29)30)16(28)25-7-12-3-9(4-15(20)26-12)13-2-1-10(6-24-13)18(21,22)23/h1-4,6,11,14H,5,7-8H2,(H,25,28)(H,29,30)/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 430.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-2-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122439623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).