N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide

C12H13ClFN3O — CID 23598718

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1cc(Cl)c(F)cn1
InChIInChI=1S/C12H13ClFN3O/c13-7-4-11(15-5-8(7)14)12(18)17-10-3-6-1-2-9(10)16-6/h4-6,9-10,16H,1-3H2,(H,17,18)/t6-,9+,10-/m1/s1
InChIKeyOFCFCLULEUQDEK-WHFVKQHSSA-N
MW269.71 g/mol
LogP1.50
Rot. Bonds2

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide (PubChem CID 23598718) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide
PubChem CID23598718
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1cc(Cl)c(F)cn1
InChIInChI=1S/C12H13ClFN3O/c13-7-4-11(15-5-8(7)14)12(18)17-10-3-6-1-2-9(10)16-6/h4-6,9-10,16H,1-3H2,(H,17,18)/t6-,9+,10-/m1/s1
InChIKeyOFCFCLULEUQDEK-WHFVKQHSSA-N
XLogP1.50
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide (CID 23598718) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1cc(Cl)c(F)cn1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide?
The InChIKey is OFCFCLULEUQDEK-WHFVKQHSSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c13-7-4-11(15-5-8(7)14)12(18)17-10-3-6-1-2-9(10)16-6/h4-6,9-10,16H,1-3H2,(H,17,18)/t6-,9+,10-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide has a molecular weight of 269.71 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 23598718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).