2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide

C16H18F3N3O3 — CID 90074524

IUPAC2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@@H](O)c1ccc(-c2cnn(CCO)c2)cc1)C(F)F
InChIInChI=1S/C16H18F3N3O3/c17-7-13(21-16(25)15(18)19)14(24)11-3-1-10(2-4-11)12-8-20-22(9-12)5-6-23/h1-4,8-9,13-15,23-24H,5-7H2,(H,21,25)/t13-,14+/m1/s1
InChIKeyGAPDFDHHJTXYSU-KGLIPLIRSA-N
MW357.33 g/mol
LogP1.30
Rot. Bonds8

About 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide

2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide (PubChem CID 90074524) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide
PubChem CID90074524
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@@H](O)c1ccc(-c2cnn(CCO)c2)cc1)C(F)F
InChIInChI=1S/C16H18F3N3O3/c17-7-13(21-16(25)15(18)19)14(24)11-3-1-10(2-4-11)12-8-20-22(9-12)5-6-23/h1-4,8-9,13-15,23-24H,5-7H2,(H,21,25)/t13-,14+/m1/s1
InChIKeyGAPDFDHHJTXYSU-KGLIPLIRSA-N
XLogP1.30
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide (CID 90074524) is 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide is O=C(N[C@H](CF)[C@@H](O)c1ccc(-c2cnn(CCO)c2)cc1)C(F)F.
What is the InChIKey of 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide?
The InChIKey is GAPDFDHHJTXYSU-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c17-7-13(21-16(25)15(18)19)14(24)11-3-1-10(2-4-11)12-8-20-22(9-12)5-6-23/h1-4,8-9,13-15,23-24H,5-7H2,(H,21,25)/t13-,14+/m1/s1.
What are the key properties of 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide?
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide has a molecular weight of 357.33 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 90074524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).