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

C37H40N4O3 — CID 118627910

IUPAC1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
SMILESCCc1cc(CC2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5C)n4)c32)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C37H40N4O3/c1-3-25-20-24(10-15-30(25)26-16-18-40(19-17-26)36(42)28-12-13-28)21-29-14-11-27-6-4-7-31(35(27)29)33-8-5-9-34(39-33)41-23(2)32(22-38-41)37(43)44/h4-10,15,20,22,26,28-29H,3,11-14,16-19,21H2,1-2H3,(H,43,44)
InChIKeyMTLPKDBOTZWODL-UHFFFAOYSA-N
MW588.75 g/mol
LogP6.89
Rot. Bonds8

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

1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 118627910) has the molecular formula C37H40N4O3 and a molecular weight of 588.75 g/mol. Its IUPAC name is 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID118627910
Molecular FormulaC37H40N4O3
Molecular Weight588.75 g/mol
Exact Mass588.31
IUPAC Name1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
SMILESCCc1cc(CC2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5C)n4)c32)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C37H40N4O3/c1-3-25-20-24(10-15-30(25)26-16-18-40(19-17-26)36(42)28-12-13-28)21-29-14-11-27-6-4-7-31(35(27)29)33-8-5-9-34(39-33)41-23(2)32(22-38-41)37(43)44/h4-10,15,20,22,26,28-29H,3,11-14,16-19,21H2,1-2H3,(H,43,44)
InChIKeyMTLPKDBOTZWODL-UHFFFAOYSA-N
XLogP6.89
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

US10550102, Example (+)-8. b)
CID 118627916
(Rac)-MGV354
CID 118627945
US10550102, Example 43 (+)
CID 118627970
US10550102, Example (+)-46-5
CID 118627977
US10550102, Example 19a
CID 118628002
US10550102, Example 57
CID 118628050
US10550102, Example (+)-53-4
CID 118628078
US10550102, Example 11-2
CID 130199978
US10550102, Example 13
CID 130211486
US10550102, Example (+)-53-3
CID 118627927
US10550102, Example 26
CID 118627931
US10550102, Example (+) or (-)-46-4
CID 118627999

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid (CID 118627910) is 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid is CCc1cc(CC2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5C)n4)c32)ccc1C1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is MTLPKDBOTZWODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O3/c1-3-25-20-24(10-15-30(25)26-16-18-40(19-17-26)36(42)28-12-13-28)21-29-14-11-27-6-4-7-31(35(27)29)33-8-5-9-34(39-33)41-23(2)32(22-38-41)37(43)44/h4-10,15,20,22,26,28-29H,3,11-14,16-19,21H2,1-2H3,(H,43,44).
What are the key properties of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 588.75 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 118627910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).