N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide

C14H17FN2O — CID 70785492

IUPACN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide
SMILESO=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1ncccc1F
InChIInChI=1S/C14H17FN2O/c15-11-5-2-8-16-13(11)14(18)17-12-7-6-9-3-1-4-10(9)12/h2,5,8-10,12H,1,3-4,6-7H2,(H,17,18)/t9-,10-,12-/m0/s1
InChIKeyQIBRKRBWMVHZIQ-NHCYSSNCSA-N
MW248.30 g/mol
LogP2.53
Rot. Bonds2

About N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide

N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide (PubChem CID 70785492) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide
PubChem CID70785492
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC NameN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide
SMILESO=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1ncccc1F
InChIInChI=1S/C14H17FN2O/c15-11-5-2-8-16-13(11)14(18)17-12-7-6-9-3-1-4-10(9)12/h2,5,8-10,12H,1,3-4,6-7H2,(H,17,18)/t9-,10-,12-/m0/s1
InChIKeyQIBRKRBWMVHZIQ-NHCYSSNCSA-N
XLogP2.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide?
The IUPAC name of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide (CID 70785492) is N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide is O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1ncccc1F.
What is the InChIKey of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide?
The InChIKey is QIBRKRBWMVHZIQ-NHCYSSNCSA-N. The full InChI is InChI=1S/C14H17FN2O/c15-11-5-2-8-16-13(11)14(18)17-12-7-6-9-3-1-4-10(9)12/h2,5,8-10,12H,1,3-4,6-7H2,(H,17,18)/t9-,10-,12-/m0/s1.
What are the key properties of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide?
N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide has a molecular weight of 248.30 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70785492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).