(2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate

C17H14ClF2N3O3 — CID 87583158

IUPAC(2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate
SMILESO=C(OC(=O)c1cc(F)cnc1NC1CCCC1)c1cc(F)cnc1Cl
InChIInChI=1S/C17H14ClF2N3O3/c18-14-12(5-9(19)7-21-14)16(24)26-17(25)13-6-10(20)8-22-15(13)23-11-3-1-2-4-11/h5-8,11H,1-4H2,(H,22,23)
InChIKeyGCHWZNCYVJWJNI-UHFFFAOYSA-N
MW381.77 g/mol
LogP3.76
Rot. Bonds4

About (2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate

(2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate (PubChem CID 87583158) has the molecular formula C17H14ClF2N3O3 and a molecular weight of 381.77 g/mol. Its IUPAC name is (2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name(2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate
PubChem CID87583158
Molecular FormulaC17H14ClF2N3O3
Molecular Weight381.77 g/mol
Exact Mass381.07
IUPAC Name(2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate
SMILESO=C(OC(=O)c1cc(F)cnc1NC1CCCC1)c1cc(F)cnc1Cl
InChIInChI=1S/C17H14ClF2N3O3/c18-14-12(5-9(19)7-21-14)16(24)26-17(25)13-6-10(20)8-22-15(13)23-11-3-1-2-4-11/h5-8,11H,1-4H2,(H,22,23)
InChIKeyGCHWZNCYVJWJNI-UHFFFAOYSA-N
XLogP3.76
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate?
The IUPAC name of (2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate (CID 87583158) is (2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for (2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate?
The canonical SMILES for (2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate is O=C(OC(=O)c1cc(F)cnc1NC1CCCC1)c1cc(F)cnc1Cl.
What is the InChIKey of (2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate?
The InChIKey is GCHWZNCYVJWJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3O3/c18-14-12(5-9(19)7-21-14)16(24)26-17(25)13-6-10(20)8-22-15(13)23-11-3-1-2-4-11/h5-8,11H,1-4H2,(H,22,23).
What are the key properties of (2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate?
(2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate has a molecular weight of 381.77 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluoropyridine-3-carbonyl) 2-(cyclopentylamino)-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 87583158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).