5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C32H27F6N5O3 — CID 89350597

IUPAC5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(CC(=O)NC(Cc3ncccc3-c3ccc(F)c(C(N)=O)c3)c3cc(F)cc(F)c3)c2C1
InChIInChI=1S/C32H27F6N5O3/c1-31(2)13-25-28(26(44)14-31)29(32(36,37)38)42-43(25)15-27(45)41-23(17-8-18(33)11-19(34)9-17)12-24-20(4-3-7-40-24)16-5-6-22(35)21(10-16)30(39)46/h3-11,23H,12-15H2,1-2H3,(H2,39,46)(H,41,45)
InChIKeyJPLNYMOSDZTLBX-UHFFFAOYSA-N
MW643.59 g/mol
LogP5.74
Rot. Bonds8

About 5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89350597) has the molecular formula C32H27F6N5O3 and a molecular weight of 643.59 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID89350597
Molecular FormulaC32H27F6N5O3
Molecular Weight643.59 g/mol
Exact Mass643.20
IUPAC Name5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(CC(=O)NC(Cc3ncccc3-c3ccc(F)c(C(N)=O)c3)c3cc(F)cc(F)c3)c2C1
InChIInChI=1S/C32H27F6N5O3/c1-31(2)13-25-28(26(44)14-31)29(32(36,37)38)42-43(25)15-27(45)41-23(17-8-18(33)11-19(34)9-17)12-24-20(4-3-7-40-24)16-5-6-22(35)21(10-16)30(39)46/h3-11,23H,12-15H2,1-2H3,(H2,39,46)(H,41,45)
InChIKeyJPLNYMOSDZTLBX-UHFFFAOYSA-N
XLogP5.74
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.59
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

3-{5-Oxo-3-[1-(Piperidin-4-Yl)-1h-Pyrazol-4-Yl]-5h-Benzo[4,5]cyclohepta[1,2-B]pyridin-7-Yl}-N-(Pyridin-2-Ylmethyl)propanamide
CID 49837887
4-(4-fluoro-3-((pyridin-2-ylmethyl)carbamoyl)phenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 118888941
5-(1-methylpyrazol-4-yl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridine-3-carboxamide
CID 137646593
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-2-carboxamide
CID 16192366
US10889564, Example 1
CID 24819270
US10889564, Example 3
CID 42216319
N-[(4R)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-pyridinecarboxamide
CID 42288156
1-(4-fluorophenyl)-1H-pyrazolo[3,4-c]pyridine-4-carboxylic acid 3-trifluoromethyl-benzylamide
CID 45138007
1-(4-Fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-4-carboxylic acid 3-trifluoromethyl-benzylamide
CID 45138012
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide
CID 66576610
6-(4-(4-(1H-pyrazol-1-yl)benzoyl)piperidine-1-carbonyl)-N-(1-(4-fluorobenzyl)piperidin-4-yl)nicotinamide
CID 66710817
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 70922234

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89350597) is 5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CC1(C)CC(=O)c2c(C(F)(F)F)nn(CC(=O)NC(Cc3ncccc3-c3ccc(F)c(C(N)=O)c3)c3cc(F)cc(F)c3)c2C1.
What is the InChIKey of 5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is JPLNYMOSDZTLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F6N5O3/c1-31(2)13-25-28(26(44)14-31)29(32(36,37)38)42-43(25)15-27(45)41-23(17-8-18(33)11-19(34)9-17)12-24-20(4-3-7-40-24)16-5-6-22(35)21(10-16)30(39)46/h3-11,23H,12-15H2,1-2H3,(H2,39,46)(H,41,45).
What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 643.59 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89350597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).