7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid

C14H17ClFN3O2 — CID 88537676

IUPAC7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid
SMILESO=C(O)C1C2CCCC(CC2)C1Nc1nc(Cl)ncc1F
InChIInChI=1S/C14H17ClFN3O2/c15-14-17-6-9(16)12(19-14)18-11-8-3-1-2-7(4-5-8)10(11)13(20)21/h6-8,10-11H,1-5H2,(H,20,21)(H,17,18,19)
InChIKeyCVWZKBJENVHKAM-UHFFFAOYSA-N
MW313.76 g/mol
LogP2.96
Rot. Bonds3

About 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid

7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid (PubChem CID 88537676) has the molecular formula C14H17ClFN3O2 and a molecular weight of 313.76 g/mol. Its IUPAC name is 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid.

Molecular Properties

Compound Name7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid
PubChem CID88537676
Molecular FormulaC14H17ClFN3O2
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC Name7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid
SMILESO=C(O)C1C2CCCC(CC2)C1Nc1nc(Cl)ncc1F
InChIInChI=1S/C14H17ClFN3O2/c15-14-17-6-9(16)12(19-14)18-11-8-3-1-2-7(4-5-8)10(11)13(20)21/h6-8,10-11H,1-5H2,(H,20,21)(H,17,18,19)
InChIKeyCVWZKBJENVHKAM-UHFFFAOYSA-N
XLogP2.96
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid?
The IUPAC name of 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid (CID 88537676) is 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid.
What is the SMILES notation for 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid?
The canonical SMILES for 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid is O=C(O)C1C2CCCC(CC2)C1Nc1nc(Cl)ncc1F.
What is the InChIKey of 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid?
The InChIKey is CVWZKBJENVHKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O2/c15-14-17-6-9(16)12(19-14)18-11-8-3-1-2-7(4-5-8)10(11)13(20)21/h6-8,10-11H,1-5H2,(H,20,21)(H,17,18,19).
What are the key properties of 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid?
7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid has a molecular weight of 313.76 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid is sourced from PubChem (CID 88537676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).