3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid

C30H25F5N4O3 — CID 90150200

IUPAC3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C30H25F5N4O3/c31-20-11-17(12-21(32)15-20)13-24(27-22(8-4-10-36-27)18-5-3-6-19(14-18)29(41)42)37-26(40)16-39-25-9-2-1-7-23(25)28(38-39)30(33,34)35/h3-6,8,10-12,14-15,24H,1-2,7,9,13,16H2,(H,37,40)(H,41,42)
InChIKeyWOSHTWSFVFSNKC-UHFFFAOYSA-N
MW584.55 g/mol
LogP5.92
Rot. Bonds8

About 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid

3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid (PubChem CID 90150200) has the molecular formula C30H25F5N4O3 and a molecular weight of 584.55 g/mol. Its IUPAC name is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid
PubChem CID90150200
Molecular FormulaC30H25F5N4O3
Molecular Weight584.55 g/mol
Exact Mass584.18
IUPAC Name3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C30H25F5N4O3/c31-20-11-17(12-21(32)15-20)13-24(27-22(8-4-10-36-27)18-5-3-6-19(14-18)29(41)42)37-26(40)16-39-25-9-2-1-7-23(25)28(38-39)30(33,34)35/h3-6,8,10-12,14-15,24H,1-2,7,9,13,16H2,(H,37,40)(H,41,42)
InChIKeyWOSHTWSFVFSNKC-UHFFFAOYSA-N
XLogP5.92
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid (CID 90150200) is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid?
The InChIKey is WOSHTWSFVFSNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5N4O3/c31-20-11-17(12-21(32)15-20)13-24(27-22(8-4-10-36-27)18-5-3-6-19(14-18)29(41)42)37-26(40)16-39-25-9-2-1-7-23(25)28(38-39)30(33,34)35/h3-6,8,10-12,14-15,24H,1-2,7,9,13,16H2,(H,37,40)(H,41,42).
What are the key properties of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid?
3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid has a molecular weight of 584.55 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 90150200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).