(1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C13H13ClFN3O — CID 58531924

IUPAC(1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)[C@@H]1[C@H](Cc2nc(Cl)ncc2F)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H13ClFN3O/c14-13-17-5-9(15)10(18-13)4-8-6-1-2-7(3-6)11(8)12(16)19/h1-2,5-8,11H,3-4H2,(H2,16,19)/t6-,7+,8-,11+/m1/s1
InChIKeyRLWUWWZSFIETAF-UVMAFCGOSA-N
MW281.72 g/mol
LogP1.74
Rot. Bonds3

About (1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 58531924) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID58531924
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name(1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)[C@@H]1[C@H](Cc2nc(Cl)ncc2F)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H13ClFN3O/c14-13-17-5-9(15)10(18-13)4-8-6-1-2-7(3-6)11(8)12(16)19/h1-2,5-8,11H,3-4H2,(H2,16,19)/t6-,7+,8-,11+/m1/s1
InChIKeyRLWUWWZSFIETAF-UVMAFCGOSA-N
XLogP1.74
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 58531924) is (1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)[C@@H]1[C@H](Cc2nc(Cl)ncc2F)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is RLWUWWZSFIETAF-UVMAFCGOSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c14-13-17-5-9(15)10(18-13)4-8-6-1-2-7(3-6)11(8)12(16)19/h1-2,5-8,11H,3-4H2,(H2,16,19)/t6-,7+,8-,11+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 281.72 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 58531924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).