N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

C18H18F5N3O2 — CID 123536863

IUPACN-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESNCC(F)(F)c1ccc(-c2ccc(C(O)C(CF)NC(=O)C(F)F)cc2)cn1
InChIInChI=1S/C18H18F5N3O2/c19-7-13(26-17(28)16(20)21)15(27)11-3-1-10(2-4-11)12-5-6-14(25-8-12)18(22,23)9-24/h1-6,8,13,15-16,27H,7,9,24H2,(H,26,28)
InChIKeySPIRMXYSUYXIJW-UHFFFAOYSA-N
MW403.35 g/mol
LogP2.55
Rot. Bonds8

About N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (PubChem CID 123536863) has the molecular formula C18H18F5N3O2 and a molecular weight of 403.35 g/mol. Its IUPAC name is N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
PubChem CID123536863
Molecular FormulaC18H18F5N3O2
Molecular Weight403.35 g/mol
Exact Mass403.13
IUPAC NameN-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESNCC(F)(F)c1ccc(-c2ccc(C(O)C(CF)NC(=O)C(F)F)cc2)cn1
InChIInChI=1S/C18H18F5N3O2/c19-7-13(26-17(28)16(20)21)15(27)11-3-1-10(2-4-11)12-5-6-14(25-8-12)18(22,23)9-24/h1-6,8,13,15-16,27H,7,9,24H2,(H,26,28)
InChIKeySPIRMXYSUYXIJW-UHFFFAOYSA-N
XLogP2.55
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 151616686
N-[1-[4-[6-(3-aminopropanoyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123922562
N-[(1R,2S)-1-[4-[6-(2-amino-1-nitrosoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123409203
N-[1-[4-[6-(2-amino-1-nitrosoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123996593
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 90074737
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 162396830
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-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 78164063
N-[1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123257820
N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 90074791
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[(methylcarbamoylamino)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123542134

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (CID 123536863) is N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is NCC(F)(F)c1ccc(-c2ccc(C(O)C(CF)NC(=O)C(F)F)cc2)cn1.
What is the InChIKey of N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The InChIKey is SPIRMXYSUYXIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O2/c19-7-13(26-17(28)16(20)21)15(27)11-3-1-10(2-4-11)12-5-6-14(25-8-12)18(22,23)9-24/h1-6,8,13,15-16,27H,7,9,24H2,(H,26,28).
What are the key properties of N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide has a molecular weight of 403.35 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 123536863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).