(2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C11H13ClFN3O — CID 118008319

IUPAC(2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(Cl)c1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C11H13ClFN3O/c12-10-3-7(1-2-14-10)5-16-11(17)9-4-8(13)6-15-9/h1-3,8-9,15H,4-6H2,(H,16,17)/t8-,9+/m1/s1
InChIKeyFGMSJCSFEGUWHH-BDAKNGLRSA-N
MW257.70 g/mol
LogP1.05
Rot. Bonds3

About (2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118008319) has the molecular formula C11H13ClFN3O and a molecular weight of 257.70 g/mol. Its IUPAC name is (2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118008319
Molecular FormulaC11H13ClFN3O
Molecular Weight257.70 g/mol
Exact Mass257.07
IUPAC Name(2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(Cl)c1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C11H13ClFN3O/c12-10-3-7(1-2-14-10)5-16-11(17)9-4-8(13)6-15-9/h1-3,8-9,15H,4-6H2,(H,16,17)/t8-,9+/m1/s1
InChIKeyFGMSJCSFEGUWHH-BDAKNGLRSA-N
XLogP1.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
CID 90655552
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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118008319) is (2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide is O=C(NCc1ccnc(Cl)c1)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of (2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is FGMSJCSFEGUWHH-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H13ClFN3O/c12-10-3-7(1-2-14-10)5-16-11(17)9-4-8(13)6-15-9/h1-3,8-9,15H,4-6H2,(H,16,17)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 257.70 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118008319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).