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

C35H36N4O4 — CID 130199957

IUPAC1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1O[C@H]1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C)n3)c21
InChIInChI=1S/C35H36N4O4/c1-21-19-26(23-15-17-38(18-16-23)34(40)25-9-10-25)12-13-30(21)43-31-14-11-24-5-3-6-27(33(24)31)29-7-4-8-32(37-29)39-22(2)28(20-36-39)35(41)42/h3-8,12-13,19-20,23,25,31H,9-11,14-18H2,1-2H3,(H,41,42)/t31-/m0/s1
InChIKeyXPHLKLQXCZUOPG-HKBQPEDESA-N
MW576.70 g/mol
LogP6.43
Rot. Bonds7

About 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-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-methylpyrazole-4-carboxylic acid (PubChem CID 130199957) has the molecular formula C35H36N4O4 and a molecular weight of 576.70 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-methylpyrazole-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-methylpyrazole-4-carboxylic acid
PubChem CID130199957
Molecular FormulaC35H36N4O4
Molecular Weight576.70 g/mol
Exact Mass576.27
IUPAC Name1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1O[C@H]1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C)n3)c21
InChIInChI=1S/C35H36N4O4/c1-21-19-26(23-15-17-38(18-16-23)34(40)25-9-10-25)12-13-30(21)43-31-14-11-24-5-3-6-27(33(24)31)29-7-4-8-32(37-29)39-22(2)28(20-36-39)35(41)42/h3-8,12-13,19-20,23,25,31H,9-11,14-18H2,1-2H3,(H,41,42)/t31-/m0/s1
InChIKeyXPHLKLQXCZUOPG-HKBQPEDESA-N
XLogP6.43
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 56.43
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-methylpyrazole-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-methylpyrazole-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-methylpyrazole-4-carboxylic acid (CID 130199957) is 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-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-methylpyrazole-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-methylpyrazole-4-carboxylic acid is Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1O[C@H]1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C)n3)c21.
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-methylpyrazole-4-carboxylic acid?
The InChIKey is XPHLKLQXCZUOPG-HKBQPEDESA-N. The full InChI is InChI=1S/C35H36N4O4/c1-21-19-26(23-15-17-38(18-16-23)34(40)25-9-10-25)12-13-30(21)43-31-14-11-24-5-3-6-27(33(24)31)29-7-4-8-32(37-29)39-22(2)28(20-36-39)35(41)42/h3-8,12-13,19-20,23,25,31H,9-11,14-18H2,1-2H3,(H,41,42)/t31-/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-methylpyrazole-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-methylpyrazole-4-carboxylic acid has a molecular weight of 576.70 g/mol, XLogP of 6.43, 7 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-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 130199957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).