cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid

C25H26F2N2O3 — CID 118870430

IUPACcis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid
SMILESCc1c(F)cccc1[C@]1(C(=O)O)CC[C@H](c2ccc3cnn(C4CCCCO4)c3c2F)C1
InChIInChI=1S/C25H26F2N2O3/c1-15-19(5-4-6-20(15)26)25(24(30)31)11-10-16(13-25)18-9-8-17-14-28-29(23(17)22(18)27)21-7-2-3-12-32-21/h4-6,8-9,14,16,21H,2-3,7,10-13H2,1H3,(H,30,31)/t16-,21?,25-/m0/s1
InChIKeyLIQBXADEIBVFHE-QFLNXZQOSA-N
MW440.49 g/mol
LogP5.61
Rot. Bonds4

About cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid

cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid (PubChem CID 118870430) has the molecular formula C25H26F2N2O3 and a molecular weight of 440.49 g/mol. Its IUPAC name is cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid
PubChem CID118870430
Molecular FormulaC25H26F2N2O3
Molecular Weight440.49 g/mol
Exact Mass440.19
IUPAC Namecis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid
SMILESCc1c(F)cccc1[C@]1(C(=O)O)CC[C@H](c2ccc3cnn(C4CCCCO4)c3c2F)C1
InChIInChI=1S/C25H26F2N2O3/c1-15-19(5-4-6-20(15)26)25(24(30)31)11-10-16(13-25)18-9-8-17-14-28-29(23(17)22(18)27)21-7-2-3-12-32-21/h4-6,8-9,14,16,21H,2-3,7,10-13H2,1H3,(H,30,31)/t16-,21?,25-/m0/s1
InChIKeyLIQBXADEIBVFHE-QFLNXZQOSA-N
XLogP5.61
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid (CID 118870430) is cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid is Cc1c(F)cccc1[C@]1(C(=O)O)CC[C@H](c2ccc3cnn(C4CCCCO4)c3c2F)C1.
What is the InChIKey of cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid?
The InChIKey is LIQBXADEIBVFHE-QFLNXZQOSA-N. The full InChI is InChI=1S/C25H26F2N2O3/c1-15-19(5-4-6-20(15)26)25(24(30)31)11-10-16(13-25)18-9-8-17-14-28-29(23(17)22(18)27)21-7-2-3-12-32-21/h4-6,8-9,14,16,21H,2-3,7,10-13H2,1H3,(H,30,31)/t16-,21?,25-/m0/s1.
What are the key properties of cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid?
cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid has a molecular weight of 440.49 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118870430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).