1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C37H38F3N5O3 — CID 118628002

IUPAC1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1cc(CN2CC(C)c3cccc(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)c32)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C37H38F3N5O3/c1-3-24-18-23(10-13-28(24)25-14-16-43(17-15-25)35(46)26-11-12-26)21-44-20-22(2)27-6-4-7-29(33(27)44)31-8-5-9-32(42-31)45-34(37(38,39)40)30(19-41-45)36(47)48/h4-10,13,18-19,22,25-26H,3,11-12,14-17,20-21H2,1-2H3,(H,47,48)
InChIKeyAFVAMBIGMGUWON-UHFFFAOYSA-N
MW657.74 g/mol
LogP7.45
Rot. Bonds8

About 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118628002) has the molecular formula C37H38F3N5O3 and a molecular weight of 657.74 g/mol. Its IUPAC name is 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118628002
Molecular FormulaC37H38F3N5O3
Molecular Weight657.74 g/mol
Exact Mass657.29
IUPAC Name1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1cc(CN2CC(C)c3cccc(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)c32)ccc1C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C37H38F3N5O3/c1-3-24-18-23(10-13-28(24)25-14-16-43(17-15-25)35(46)26-11-12-26)21-44-20-22(2)27-6-4-7-29(33(27)44)31-8-5-9-32(42-31)45-34(37(38,39)40)30(19-41-45)36(47)48/h4-10,13,18-19,22,25-26H,3,11-12,14-17,20-21H2,1-2H3,(H,47,48)
InChIKeyAFVAMBIGMGUWON-UHFFFAOYSA-N
XLogP7.45
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.74
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-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-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118628002) is 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCc1cc(CN2CC(C)c3cccc(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)c32)ccc1C1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is AFVAMBIGMGUWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N5O3/c1-3-24-18-23(10-13-28(24)25-14-16-43(17-15-25)35(46)26-11-12-26)21-44-20-22(2)27-6-4-7-29(33(27)44)31-8-5-9-32(42-31)45-34(37(38,39)40)30(19-41-45)36(47)48/h4-10,13,18-19,22,25-26H,3,11-12,14-17,20-21H2,1-2H3,(H,47,48).
What are the key properties of 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 657.74 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-3-methyl-2,3-dihydroindol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118628002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).