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

C16H21ClF2N4O2 — CID 155046983

IUPAC(1S,3R,5R)-1-tert-butyl-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(C)(C)[C@@]12C[C@H](Nc3ccc(Cl)nn3)C[C@@H](N1C(=O)O)C(F)(F)C2
InChIInChI=1S/C16H21ClF2N4O2/c1-14(2,3)15-7-9(20-12-5-4-11(17)21-22-12)6-10(16(18,19)8-15)23(15)13(24)25/h4-5,9-10H,6-8H2,1-3H3,(H,20,22)(H,24,25)/t9-,10-,15+/m1/s1
InChIKeySHGSEYMTAGFFLU-FCHSOHFDSA-N
MW374.82 g/mol
LogP3.88
Rot. Bonds2

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

(1S,3R,5R)-1-tert-butyl-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 155046983) has the molecular formula C16H21ClF2N4O2 and a molecular weight of 374.82 g/mol. Its IUPAC name is (1S,3R,5R)-1-tert-butyl-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)-1-tert-butyl-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID155046983
Molecular FormulaC16H21ClF2N4O2
Molecular Weight374.82 g/mol
Exact Mass374.13
IUPAC Name(1S,3R,5R)-1-tert-butyl-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(C)(C)[C@@]12C[C@H](Nc3ccc(Cl)nn3)C[C@@H](N1C(=O)O)C(F)(F)C2
InChIInChI=1S/C16H21ClF2N4O2/c1-14(2,3)15-7-9(20-12-5-4-11(17)21-22-12)6-10(16(18,19)8-15)23(15)13(24)25/h4-5,9-10H,6-8H2,1-3H3,(H,20,22)(H,24,25)/t9-,10-,15+/m1/s1
InChIKeySHGSEYMTAGFFLU-FCHSOHFDSA-N
XLogP3.88
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R)-1-tert-butyl-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)-1-tert-butyl-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 155046983) is (1S,3R,5R)-1-tert-butyl-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)-1-tert-butyl-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)-1-tert-butyl-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CC(C)(C)[C@@]12C[C@H](Nc3ccc(Cl)nn3)C[C@@H](N1C(=O)O)C(F)(F)C2.
What is the InChIKey of (1S,3R,5R)-1-tert-butyl-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is SHGSEYMTAGFFLU-FCHSOHFDSA-N. The full InChI is InChI=1S/C16H21ClF2N4O2/c1-14(2,3)15-7-9(20-12-5-4-11(17)21-22-12)6-10(16(18,19)8-15)23(15)13(24)25/h4-5,9-10H,6-8H2,1-3H3,(H,20,22)(H,24,25)/t9-,10-,15+/m1/s1.
What are the key properties of (1S,3R,5R)-1-tert-butyl-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,3R,5R)-1-tert-butyl-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 374.82 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R)-1-tert-butyl-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 155046983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).