(3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

C15H17ClFN3O3 — CID 88537956

IUPAC(3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(N[C@H]2C3CCC(CC3)C2C(=O)O)nc1Cl
InChIInChI=1S/C15H17ClFN3O3/c16-12-8(13(18)21)5-9(17)14(20-12)19-11-7-3-1-6(2-4-7)10(11)15(22)23/h5-7,10-11H,1-4H2,(H2,18,21)(H,19,20)(H,22,23)/t6?,7?,10?,11-/m0/s1
InChIKeySFKLSRTYEHHSEJ-HBYHYRPRSA-N
MW341.77 g/mol
LogP2.27
Rot. Bonds4

About (3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

(3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 88537956) has the molecular formula C15H17ClFN3O3 and a molecular weight of 341.77 g/mol. Its IUPAC name is (3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID88537956
Molecular FormulaC15H17ClFN3O3
Molecular Weight341.77 g/mol
Exact Mass341.09
IUPAC Name(3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(N[C@H]2C3CCC(CC3)C2C(=O)O)nc1Cl
InChIInChI=1S/C15H17ClFN3O3/c16-12-8(13(18)21)5-9(17)14(20-12)19-11-7-3-1-6(2-4-7)10(11)15(22)23/h5-7,10-11H,1-4H2,(H2,18,21)(H,19,20)(H,22,23)/t6?,7?,10?,11-/m0/s1
InChIKeySFKLSRTYEHHSEJ-HBYHYRPRSA-N
XLogP2.27
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 88537956) is (3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is NC(=O)c1cc(F)c(N[C@H]2C3CCC(CC3)C2C(=O)O)nc1Cl.
What is the InChIKey of (3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is SFKLSRTYEHHSEJ-HBYHYRPRSA-N. The full InChI is InChI=1S/C15H17ClFN3O3/c16-12-8(13(18)21)5-9(17)14(20-12)19-11-7-3-1-6(2-4-7)10(11)15(22)23/h5-7,10-11H,1-4H2,(H2,18,21)(H,19,20)(H,22,23)/t6?,7?,10?,11-/m0/s1.
What are the key properties of (3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 341.77 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 88537956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).