(4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one

C23H29F2NO3 — CID 58255280

IUPAC(4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one
SMILESCC[C@H](C)Oc1ccc([C@@H](C)CC(=O)C(F)(F)c2ccc(C(C)(C)O)cc2)nc1
InChIInChI=1S/C23H29F2NO3/c1-6-16(3)29-19-11-12-20(26-14-19)15(2)13-21(27)23(24,25)18-9-7-17(8-10-18)22(4,5)28/h7-12,14-16,28H,6,13H2,1-5H3/t15-,16-/m0/s1
InChIKeyGAKXOAODLPRSBW-HOTGVXAUSA-N
MW405.49 g/mol
LogP5.34
Rot. Bonds9

About (4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one

(4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one (PubChem CID 58255280) has the molecular formula C23H29F2NO3 and a molecular weight of 405.49 g/mol. Its IUPAC name is (4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one
PubChem CID58255280
Molecular FormulaC23H29F2NO3
Molecular Weight405.49 g/mol
Exact Mass405.21
IUPAC Name(4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one
SMILESCC[C@H](C)Oc1ccc([C@@H](C)CC(=O)C(F)(F)c2ccc(C(C)(C)O)cc2)nc1
InChIInChI=1S/C23H29F2NO3/c1-6-16(3)29-19-11-12-20(26-14-19)15(2)13-21(27)23(24,25)18-9-7-17(8-10-18)22(4,5)28/h7-12,14-16,28H,6,13H2,1-5H3/t15-,16-/m0/s1
InChIKeyGAKXOAODLPRSBW-HOTGVXAUSA-N
XLogP5.34
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one?
The IUPAC name of (4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one (CID 58255280) is (4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one.
What is the SMILES notation for (4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one?
The canonical SMILES for (4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one is CC[C@H](C)Oc1ccc([C@@H](C)CC(=O)C(F)(F)c2ccc(C(C)(C)O)cc2)nc1.
What is the InChIKey of (4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one?
The InChIKey is GAKXOAODLPRSBW-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H29F2NO3/c1-6-16(3)29-19-11-12-20(26-14-19)15(2)13-21(27)23(24,25)18-9-7-17(8-10-18)22(4,5)28/h7-12,14-16,28H,6,13H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of (4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one?
(4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one has a molecular weight of 405.49 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-[(2S)-butan-2-yl]oxy-2-pyridinyl]-1,1-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one is sourced from PubChem (CID 58255280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).