(1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide

C12H13ClFN7O — CID 58531842

IUPAC(1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILES[N-]=[N+]=N[C@H]1C[C@@H]2C[C@@H]1[C@H](C(N)=O)[C@@H]2Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H13ClFN7O/c13-12-17-3-6(14)11(19-12)18-9-4-1-5(8(9)10(15)22)7(2-4)20-21-16/h3-5,7-9H,1-2H2,(H2,15,22)(H,17,18,19)/t4-,5-,7-,8-,9+/m0/s1
InChIKeyULUPCXSCGBWABX-XADYHYHXSA-N
MW325.74 g/mol
LogP1.87
Rot. Bonds4

About (1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 58531842) has the molecular formula C12H13ClFN7O and a molecular weight of 325.74 g/mol. Its IUPAC name is (1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID58531842
Molecular FormulaC12H13ClFN7O
Molecular Weight325.74 g/mol
Exact Mass325.09
IUPAC Name(1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILES[N-]=[N+]=N[C@H]1C[C@@H]2C[C@@H]1[C@H](C(N)=O)[C@@H]2Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H13ClFN7O/c13-12-17-3-6(14)11(19-12)18-9-4-1-5(8(9)10(15)22)7(2-4)20-21-16/h3-5,7-9H,1-2H2,(H2,15,22)(H,17,18,19)/t4-,5-,7-,8-,9+/m0/s1
InChIKeyULUPCXSCGBWABX-XADYHYHXSA-N
XLogP1.87
TPSA129.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.74
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 58531842) is (1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is [N-]=[N+]=N[C@H]1C[C@@H]2C[C@@H]1[C@H](C(N)=O)[C@@H]2Nc1nc(Cl)ncc1F.
What is the InChIKey of (1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ULUPCXSCGBWABX-XADYHYHXSA-N. The full InChI is InChI=1S/C12H13ClFN7O/c13-12-17-3-6(14)11(19-12)18-9-4-1-5(8(9)10(15)22)7(2-4)20-21-16/h3-5,7-9H,1-2H2,(H2,15,22)(H,17,18,19)/t4-,5-,7-,8-,9+/m0/s1.
What are the key properties of (1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 325.74 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,6S)-6-azido-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 58531842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).