1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid

C36H38N4O4 — CID 130199876

IUPAC1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1-c1cccc(-c2cccc3c2[C@@H](Oc2ccc(C4CCN(C(=O)C5CC5)CC4)cc2C)CC3)n1
InChIInChI=1S/C36H38N4O4/c1-3-30-28(36(42)43)21-37-40(30)33-9-5-8-29(38-33)27-7-4-6-24-12-15-32(34(24)27)44-31-14-13-26(20-22(31)2)23-16-18-39(19-17-23)35(41)25-10-11-25/h4-9,13-14,20-21,23,25,32H,3,10-12,15-19H2,1-2H3,(H,42,43)/t32-/m0/s1
InChIKeyNCRQOOBGNGBFFE-YTTGMZPUSA-N
MW590.72 g/mol
LogP6.69
Rot. Bonds8

About 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid

1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid (PubChem CID 130199876) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid
PubChem CID130199876
Molecular FormulaC36H38N4O4
Molecular Weight590.72 g/mol
Exact Mass590.29
IUPAC Name1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1-c1cccc(-c2cccc3c2[C@@H](Oc2ccc(C4CCN(C(=O)C5CC5)CC4)cc2C)CC3)n1
InChIInChI=1S/C36H38N4O4/c1-3-30-28(36(42)43)21-37-40(30)33-9-5-8-29(38-33)27-7-4-6-24-12-15-32(34(24)27)44-31-14-13-26(20-22(31)2)23-16-18-39(19-17-23)35(41)25-10-11-25/h4-9,13-14,20-21,23,25,32H,3,10-12,15-19H2,1-2H3,(H,42,43)/t32-/m0/s1
InChIKeyNCRQOOBGNGBFFE-YTTGMZPUSA-N
XLogP6.69
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid (CID 130199876) is 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid is CCc1c(C(=O)O)cnn1-c1cccc(-c2cccc3c2[C@@H](Oc2ccc(C4CCN(C(=O)C5CC5)CC4)cc2C)CC3)n1.
What is the InChIKey of 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid?
The InChIKey is NCRQOOBGNGBFFE-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-3-30-28(36(42)43)21-37-40(30)33-9-5-8-29(38-33)27-7-4-6-24-12-15-32(34(24)27)44-31-14-13-26(20-22(31)2)23-16-18-39(19-17-23)35(41)25-10-11-25/h4-9,13-14,20-21,23,25,32H,3,10-12,15-19H2,1-2H3,(H,42,43)/t32-/m0/s1.
What are the key properties of 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid?
1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid has a molecular weight of 590.72 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 130199876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).