N-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide

C12H14FN3O — CID 167320750

IUPACN-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)c1cnc(C(=O)N[C@@H](C)C#N)cc1F
InChIInChI=1S/C12H14FN3O/c1-7(2)9-6-15-11(4-10(9)13)12(17)16-8(3)5-14/h4,6-8H,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyXKKVHBRNYRZTMV-QMMMGPOBSA-N
MW235.26 g/mol
LogP1.99
Rot. Bonds3

About N-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide

N-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide (PubChem CID 167320750) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is N-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide
PubChem CID167320750
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC NameN-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)c1cnc(C(=O)N[C@@H](C)C#N)cc1F
InChIInChI=1S/C12H14FN3O/c1-7(2)9-6-15-11(4-10(9)13)12(17)16-8(3)5-14/h4,6-8H,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyXKKVHBRNYRZTMV-QMMMGPOBSA-N
XLogP1.99
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide?
The IUPAC name of N-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide (CID 167320750) is N-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide is CC(C)c1cnc(C(=O)N[C@@H](C)C#N)cc1F.
What is the InChIKey of N-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide?
The InChIKey is XKKVHBRNYRZTMV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-7(2)9-6-15-11(4-10(9)13)12(17)16-8(3)5-14/h4,6-8H,1-3H3,(H,16,17)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide?
N-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide has a molecular weight of 235.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanoethyl]-4-fluoro-5-propan-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 167320750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).