2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide

C18H15FN4O2 — CID 23570548

IUPAC2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide
SMILES[C-]#[N+]c1ccc(-c2ccc(C(O)C(CF)NC(=O)CC#N)cc2)cn1
InChIInChI=1S/C18H15FN4O2/c1-21-16-7-6-14(11-22-16)12-2-4-13(5-3-12)18(25)15(10-19)23-17(24)8-9-20/h2-7,11,15,18,25H,8,10H2,(H,23,24)
InChIKeyNPOZUZJOCBCNQD-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.70
Rot. Bonds6

About 2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide

2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide (PubChem CID 23570548) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is 2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide
PubChem CID23570548
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Name2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide
SMILES[C-]#[N+]c1ccc(-c2ccc(C(O)C(CF)NC(=O)CC#N)cc2)cn1
InChIInChI=1S/C18H15FN4O2/c1-21-16-7-6-14(11-22-16)12-2-4-13(5-3-12)18(25)15(10-19)23-17(24)8-9-20/h2-7,11,15,18,25H,8,10H2,(H,23,24)
InChIKeyNPOZUZJOCBCNQD-UHFFFAOYSA-N
XLogP2.70
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]propanamide
CID 142806646
N-[1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123257820
N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 88924293
2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide
CID 58631163
N-[(1R,2S)-1-[4-(4-cyanophenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 142806634
2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 123506839
2,2-difluoro-N-[3-fluoro-1-[4-[6-(3-fluoroazetidin-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 123441816
N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 123677218
N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 86695448
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123440196
N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123536863
N-[1-[4-[6-(3-aminopropanoyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123922562

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide?
The IUPAC name of 2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide (CID 23570548) is 2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide is [C-]#[N+]c1ccc(-c2ccc(C(O)C(CF)NC(=O)CC#N)cc2)cn1.
What is the InChIKey of 2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide?
The InChIKey is NPOZUZJOCBCNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-21-16-7-6-14(11-22-16)12-2-4-13(5-3-12)18(25)15(10-19)23-17(24)8-9-20/h2-7,11,15,18,25H,8,10H2,(H,23,24).
What are the key properties of 2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide?
2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide has a molecular weight of 338.34 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-fluoro-1-hydroxy-1-[4-(6-isocyano-3-pyridinyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 23570548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).