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

C34H34N4O4 — CID 130199856

IUPAC1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1O[C@H]1CCc2cccc(-c3cccc(-n4cc(C(=O)O)cn4)n3)c21
InChIInChI=1S/C34H34N4O4/c1-21-18-25(22-14-16-37(17-15-22)33(39)24-8-9-24)11-12-29(21)42-30-13-10-23-4-2-5-27(32(23)30)28-6-3-7-31(36-28)38-20-26(19-35-38)34(40)41/h2-7,11-12,18-20,22,24,30H,8-10,13-17H2,1H3,(H,40,41)/t30-/m0/s1
InChIKeyXGYXNFPCRQWESI-PMERELPUSA-N
MW562.67 g/mol
LogP6.12
Rot. Bonds7

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

1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 130199856) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 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]pyrazole-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]pyrazole-4-carboxylic acid
PubChem CID130199856
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Name1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1O[C@H]1CCc2cccc(-c3cccc(-n4cc(C(=O)O)cn4)n3)c21
InChIInChI=1S/C34H34N4O4/c1-21-18-25(22-14-16-37(17-15-22)33(39)24-8-9-24)11-12-29(21)42-30-13-10-23-4-2-5-27(32(23)30)28-6-3-7-31(36-28)38-20-26(19-35-38)34(40)41/h2-7,11-12,18-20,22,24,30H,8-10,13-17H2,1H3,(H,40,41)/t30-/m0/s1
InChIKeyXGYXNFPCRQWESI-PMERELPUSA-N
XLogP6.12
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.12
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]pyrazole-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]pyrazole-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]pyrazole-4-carboxylic acid (CID 130199856) is 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-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]pyrazole-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]pyrazole-4-carboxylic acid is Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1O[C@H]1CCc2cccc(-c3cccc(-n4cc(C(=O)O)cn4)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]pyrazole-4-carboxylic acid?
The InChIKey is XGYXNFPCRQWESI-PMERELPUSA-N. The full InChI is InChI=1S/C34H34N4O4/c1-21-18-25(22-14-16-37(17-15-22)33(39)24-8-9-24)11-12-29(21)42-30-13-10-23-4-2-5-27(32(23)30)28-6-3-7-31(36-28)38-20-26(19-35-38)34(40)41/h2-7,11-12,18-20,22,24,30H,8-10,13-17H2,1H3,(H,40,41)/t30-/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]pyrazole-4-carboxylic acid?
1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 562.67 g/mol, XLogP of 6.12, 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]pyrazole-4-carboxylic acid is sourced from PubChem (CID 130199856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).