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

C35H34F3N5O3 — CID 118627916

IUPAC1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c21
InChIInChI=1S/C35H34F3N5O3/c1-20-18-24(21-14-16-42(17-15-21)33(44)23-8-9-23)11-12-27(20)40-29-13-10-22-4-2-5-25(31(22)29)28-6-3-7-30(41-28)43-32(35(36,37)38)26(19-39-43)34(45)46/h2-7,11-12,18-19,21,23,29,40H,8-10,13-17H2,1H3,(H,45,46)
InChIKeyQNKBXCDMAQJIKJ-UHFFFAOYSA-N
MW629.68 g/mol
LogP7.18
Rot. Bonds7

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

1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118627916) has the molecular formula C35H34F3N5O3 and a molecular weight of 629.68 g/mol. Its IUPAC name is 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118627916
Molecular FormulaC35H34F3N5O3
Molecular Weight629.68 g/mol
Exact Mass629.26
IUPAC Name1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c21
InChIInChI=1S/C35H34F3N5O3/c1-20-18-24(21-14-16-42(17-15-21)33(44)23-8-9-23)11-12-27(20)40-29-13-10-22-4-2-5-25(31(22)29)28-6-3-7-30(41-28)43-32(35(36,37)38)26(19-39-43)34(45)46/h2-7,11-12,18-19,21,23,29,40H,8-10,13-17H2,1H3,(H,45,46)
InChIKeyQNKBXCDMAQJIKJ-UHFFFAOYSA-N
XLogP7.18
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-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-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118627916) is 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c21.
What is the InChIKey of 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is QNKBXCDMAQJIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O3/c1-20-18-24(21-14-16-42(17-15-21)33(44)23-8-9-23)11-12-27(20)40-29-13-10-22-4-2-5-25(31(22)29)28-6-3-7-30(41-28)43-32(35(36,37)38)26(19-39-43)34(45)46/h2-7,11-12,18-19,21,23,29,40H,8-10,13-17H2,1H3,(H,45,46).
What are the key properties of 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 629.68 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118627916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).