(1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C12H13ClF2N4O2 — CID 155047110

IUPAC(1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1[C@H]2C[C@@H](Nc3ccc(Cl)nn3)C[C@@H]1C(F)(F)C2
InChIInChI=1S/C12H13ClF2N4O2/c13-9-1-2-10(18-17-9)16-6-3-7-5-12(14,15)8(4-6)19(7)11(20)21/h1-2,6-8H,3-5H2,(H,16,18)(H,20,21)/t6-,7+,8-/m1/s1
InChIKeyHWCYTCKCNGGIFK-GJMOJQLCSA-N
MW318.71 g/mol
LogP2.46
Rot. Bonds2

About (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 155047110) has the molecular formula C12H13ClF2N4O2 and a molecular weight of 318.71 g/mol. Its IUPAC name is (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID155047110
Molecular FormulaC12H13ClF2N4O2
Molecular Weight318.71 g/mol
Exact Mass318.07
IUPAC Name(1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1[C@H]2C[C@@H](Nc3ccc(Cl)nn3)C[C@@H]1C(F)(F)C2
InChIInChI=1S/C12H13ClF2N4O2/c13-9-1-2-10(18-17-9)16-6-3-7-5-12(14,15)8(4-6)19(7)11(20)21/h1-2,6-8H,3-5H2,(H,16,18)(H,20,21)/t6-,7+,8-/m1/s1
InChIKeyHWCYTCKCNGGIFK-GJMOJQLCSA-N
XLogP2.46
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 155047110) is (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1[C@H]2C[C@@H](Nc3ccc(Cl)nn3)C[C@@H]1C(F)(F)C2.
What is the InChIKey of (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is HWCYTCKCNGGIFK-GJMOJQLCSA-N. The full InChI is InChI=1S/C12H13ClF2N4O2/c13-9-1-2-10(18-17-9)16-6-3-7-5-12(14,15)8(4-6)19(7)11(20)21/h1-2,6-8H,3-5H2,(H,16,18)(H,20,21)/t6-,7+,8-/m1/s1.
What are the key properties of (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 318.71 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 155047110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).