4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid

C30H29F6N3O6 — CID 170619613

IUPAC4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESC[C@H](Oc1cc(-n2nc(C(F)(F)F)c3c2[C@@H](OCC2CCC(C(=O)O)CC2)CCC3)cnc1F)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C30H29F6N3O6/c1-15(18-9-10-21-23(11-18)45-30(35,36)44-21)43-24-12-19(13-37-27(24)31)39-25-20(26(38-39)29(32,33)34)3-2-4-22(25)42-14-16-5-7-17(8-6-16)28(40)41/h9-13,15-17,22H,2-8,14H2,1H3,(H,40,41)/t15-,16?,17?,22-/m0/s1
InChIKeyUYHZZJKQAVHQSS-KHOZGPNMSA-N
MW641.57 g/mol
LogP7.17
Rot. Bonds8

About 4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid

4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 170619613) has the molecular formula C30H29F6N3O6 and a molecular weight of 641.57 g/mol. Its IUPAC name is 4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid
PubChem CID170619613
Molecular FormulaC30H29F6N3O6
Molecular Weight641.57 g/mol
Exact Mass641.20
IUPAC Name4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESC[C@H](Oc1cc(-n2nc(C(F)(F)F)c3c2[C@@H](OCC2CCC(C(=O)O)CC2)CCC3)cnc1F)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C30H29F6N3O6/c1-15(18-9-10-21-23(11-18)45-30(35,36)44-21)43-24-12-19(13-37-27(24)31)39-25-20(26(38-39)29(32,33)34)3-2-4-22(25)42-14-16-5-7-17(8-6-16)28(40)41/h9-13,15-17,22H,2-8,14H2,1H3,(H,40,41)/t15-,16?,17?,22-/m0/s1
InChIKeyUYHZZJKQAVHQSS-KHOZGPNMSA-N
XLogP7.17
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.57
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[(7R)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]cyclohexane-1-carboxylic acid
CID 170619640
(7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol
CID 170431754
3-[[(7S)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 170431585
4-[[(7R)-1-[2-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]bicyclo[2.2.2]octane-1-carboxylic acid
CID 170619596
1-[3-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol
CID 170431846
3-[[1-[6-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]pyridazin-4-yl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 170431609
4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
CID 142428844
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-[(6-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 155051146
7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile
CID 170433227
4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane
CID 170619718
methyl 3-[[(7R)-1-[3-[[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]amino]bicyclo[2.1.1]hexane-1-carboxylate
CID 170619668
methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate
CID 176896018

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid (CID 170619613) is 4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid is C[C@H](Oc1cc(-n2nc(C(F)(F)F)c3c2[C@@H](OCC2CCC(C(=O)O)CC2)CCC3)cnc1F)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is UYHZZJKQAVHQSS-KHOZGPNMSA-N. The full InChI is InChI=1S/C30H29F6N3O6/c1-15(18-9-10-21-23(11-18)45-30(35,36)44-21)43-24-12-19(13-37-27(24)31)39-25-20(26(38-39)29(32,33)34)3-2-4-22(25)42-14-16-5-7-17(8-6-16)28(40)41/h9-13,15-17,22H,2-8,14H2,1H3,(H,40,41)/t15-,16?,17?,22-/m0/s1.
What are the key properties of 4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid?
4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 641.57 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7S)-1-[5-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-6-fluoro-3-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170619613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).