N-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

C16H17ClFN3O — CID 133118790

IUPACN-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(N[C@@H]1CC[C@H]2CCC[C@H]21)c1nc2ccc(Cl)cn2c1F
InChIInChI=1S/C16H17ClFN3O/c17-10-5-7-13-20-14(15(18)21(13)8-10)16(22)19-12-6-4-9-2-1-3-11(9)12/h5,7-9,11-12H,1-4,6H2,(H,19,22)/t9-,11-,12-/m1/s1
InChIKeyFYIQBULJRGDQFC-YUSALJHKSA-N
MW321.78 g/mol
LogP3.44
Rot. Bonds2

About N-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

N-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 133118790) has the molecular formula C16H17ClFN3O and a molecular weight of 321.78 g/mol. Its IUPAC name is N-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID133118790
Molecular FormulaC16H17ClFN3O
Molecular Weight321.78 g/mol
Exact Mass321.10
IUPAC NameN-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(N[C@@H]1CC[C@H]2CCC[C@H]21)c1nc2ccc(Cl)cn2c1F
InChIInChI=1S/C16H17ClFN3O/c17-10-5-7-13-20-14(15(18)21(13)8-10)16(22)19-12-6-4-9-2-1-3-11(9)12/h5,7-9,11-12H,1-4,6H2,(H,19,22)/t9-,11-,12-/m1/s1
InChIKeyFYIQBULJRGDQFC-YUSALJHKSA-N
XLogP3.44
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide (CID 133118790) is N-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide is O=C(N[C@@H]1CC[C@H]2CCC[C@H]21)c1nc2ccc(Cl)cn2c1F.
What is the InChIKey of N-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is FYIQBULJRGDQFC-YUSALJHKSA-N. The full InChI is InChI=1S/C16H17ClFN3O/c17-10-5-7-13-20-14(15(18)21(13)8-10)16(22)19-12-6-4-9-2-1-3-11(9)12/h5,7-9,11-12H,1-4,6H2,(H,19,22)/t9-,11-,12-/m1/s1.
What are the key properties of N-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
N-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 321.78 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 133118790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).