(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one

C30H25F2NO2 — CID 157188701

IUPAC(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
SMILESO=C(CC1=CCc2ccc(O)cc21)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1C#CC1CC1
InChIInChI=1S/C30H25F2NO2/c31-25-13-20(14-26(32)17-25)12-24(30-22(2-1-11-33-30)6-5-19-3-4-19)16-28(35)15-23-8-7-21-9-10-27(34)18-29(21)23/h1-2,8-11,13-14,17-19,24,34H,3-4,7,12,15-16H2/t24-/m1/s1
InChIKeyZKSILQIOEKNUCA-XMMPIXPASA-N
MW469.53 g/mol
LogP6.14
Rot. Bonds7

About (4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one

(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one (PubChem CID 157188701) has the molecular formula C30H25F2NO2 and a molecular weight of 469.53 g/mol. Its IUPAC name is (4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
PubChem CID157188701
Molecular FormulaC30H25F2NO2
Molecular Weight469.53 g/mol
Exact Mass469.19
IUPAC Name(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
SMILESO=C(CC1=CCc2ccc(O)cc21)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1C#CC1CC1
InChIInChI=1S/C30H25F2NO2/c31-25-13-20(14-26(32)17-25)12-24(30-22(2-1-11-33-30)6-5-19-3-4-19)16-28(35)15-23-8-7-21-9-10-27(34)18-29(21)23/h1-2,8-11,13-14,17-19,24,34H,3-4,7,12,15-16H2/t24-/m1/s1
InChIKeyZKSILQIOEKNUCA-XMMPIXPASA-N
XLogP6.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?
The IUPAC name of (4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one (CID 157188701) is (4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one.
What is the SMILES notation for (4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?
The canonical SMILES for (4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one is O=C(CC1=CCc2ccc(O)cc21)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1C#CC1CC1.
What is the InChIKey of (4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?
The InChIKey is ZKSILQIOEKNUCA-XMMPIXPASA-N. The full InChI is InChI=1S/C30H25F2NO2/c31-25-13-20(14-26(32)17-25)12-24(30-22(2-1-11-33-30)6-5-19-3-4-19)16-28(35)15-23-8-7-21-9-10-27(34)18-29(21)23/h1-2,8-11,13-14,17-19,24,34H,3-4,7,12,15-16H2/t24-/m1/s1.
What are the key properties of (4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?
(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one has a molecular weight of 469.53 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one is sourced from PubChem (CID 157188701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).