2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide

C24H29F3N4O3 — CID 123532349

IUPAC2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
SMILESO=C(NC(CF)C(O)c1ccc(-c2ccc(CN3CCN(C4COC4)CC3)nc2)cc1)C(F)F
InChIInChI=1S/C24H29F3N4O3/c25-11-21(29-24(33)23(26)27)22(32)17-3-1-16(2-4-17)18-5-6-19(28-12-18)13-30-7-9-31(10-8-30)20-14-34-15-20/h1-6,12,20-23,32H,7-11,13-15H2,(H,29,33)
InChIKeyJVWCNYOEWSPNHM-UHFFFAOYSA-N
MW478.52 g/mol
LogP2.02
Rot. Bonds9

About 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide

2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide (PubChem CID 123532349) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
PubChem CID123532349
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Name2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
SMILESO=C(NC(CF)C(O)c1ccc(-c2ccc(CN3CCN(C4COC4)CC3)nc2)cc1)C(F)F
InChIInChI=1S/C24H29F3N4O3/c25-11-21(29-24(33)23(26)27)22(32)17-3-1-16(2-4-17)18-5-6-19(28-12-18)13-30-7-9-31(10-8-30)20-14-34-15-20/h1-6,12,20-23,32H,7-11,13-15H2,(H,29,33)
InChIKeyJVWCNYOEWSPNHM-UHFFFAOYSA-N
XLogP2.02
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide (CID 123532349) is 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide is O=C(NC(CF)C(O)c1ccc(-c2ccc(CN3CCN(C4COC4)CC3)nc2)cc1)C(F)F.
What is the InChIKey of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The InChIKey is JVWCNYOEWSPNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c25-11-21(29-24(33)23(26)27)22(32)17-3-1-16(2-4-17)18-5-6-19(28-12-18)13-30-7-9-31(10-8-30)20-14-34-15-20/h1-6,12,20-23,32H,7-11,13-15H2,(H,29,33).
What are the key properties of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide?
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide has a molecular weight of 478.52 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 123532349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).