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

C36H35F3N4O4 — CID 118628059

IUPAC1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1cc(O[C@H]2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)c32)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C36H35F3N4O4/c1-2-21-19-25(12-13-26(21)22-15-17-42(18-16-22)34(44)24-9-10-24)47-30-14-11-23-5-3-6-27(32(23)30)29-7-4-8-31(41-29)43-33(36(37,38)39)28(20-40-43)35(45)46/h3-8,12-13,19-20,22,24,30H,2,9-11,14-18H2,1H3,(H,45,46)/t30-/m0/s1
InChIKeyHMQMEEGPBGWFQL-PMERELPUSA-N
MW644.69 g/mol
LogP7.40
Rot. Bonds8

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

1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118628059) has the molecular formula C36H35F3N4O4 and a molecular weight of 644.69 g/mol. Its IUPAC name is 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118628059
Molecular FormulaC36H35F3N4O4
Molecular Weight644.69 g/mol
Exact Mass644.26
IUPAC Name1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1cc(O[C@H]2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)c32)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C36H35F3N4O4/c1-2-21-19-25(12-13-26(21)22-15-17-42(18-16-22)34(44)24-9-10-24)47-30-14-11-23-5-3-6-27(32(23)30)29-7-4-8-31(41-29)43-33(36(37,38)39)28(20-40-43)35(45)46/h3-8,12-13,19-20,22,24,30H,2,9-11,14-18H2,1H3,(H,45,46)/t30-/m0/s1
InChIKeyHMQMEEGPBGWFQL-PMERELPUSA-N
XLogP7.40
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)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]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118628059) is 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCc1cc(O[C@H]2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)c32)ccc1C1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is HMQMEEGPBGWFQL-PMERELPUSA-N. The full InChI is InChI=1S/C36H35F3N4O4/c1-2-21-19-25(12-13-26(21)22-15-17-42(18-16-22)34(44)24-9-10-24)47-30-14-11-23-5-3-6-27(32(23)30)29-7-4-8-31(41-29)43-33(36(37,38)39)28(20-40-43)35(45)46/h3-8,12-13,19-20,22,24,30H,2,9-11,14-18H2,1H3,(H,45,46)/t30-/m0/s1.
What are the key properties of 1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 644.69 g/mol, XLogP of 7.40, 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]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118628059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).