N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide

C26H24ClF3N4O3 — CID 121248184

IUPACN-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1cccc(Cl)c1
InChIInChI=1S/C26H24ClF3N4O3/c1-15(2)23(32-25(36)26(28,29)30)24(16-5-4-6-18(27)11-16)37-20-8-9-21-17(12-20)13-31-34(21)19-7-10-22(35)33(3)14-19/h4-15,23-24H,1-3H3,(H,32,36)/t23-,24+/m0/s1
InChIKeyDPAAYBADQOGZSY-BJKOFHAPSA-N
MW532.95 g/mol
LogP5.20
Rot. Bonds7

About N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide

N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 121248184) has the molecular formula C26H24ClF3N4O3 and a molecular weight of 532.95 g/mol. Its IUPAC name is N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID121248184
Molecular FormulaC26H24ClF3N4O3
Molecular Weight532.95 g/mol
Exact Mass532.15
IUPAC NameN-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1cccc(Cl)c1
InChIInChI=1S/C26H24ClF3N4O3/c1-15(2)23(32-25(36)26(28,29)30)24(16-5-4-6-18(27)11-16)37-20-8-9-21-17(12-20)13-31-34(21)19-7-10-22(35)33(3)14-19/h4-15,23-24H,1-3H3,(H,32,36)/t23-,24+/m0/s1
InChIKeyDPAAYBADQOGZSY-BJKOFHAPSA-N
XLogP5.20
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.95
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide (CID 121248184) is N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide is CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1cccc(Cl)c1.
What is the InChIKey of N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is DPAAYBADQOGZSY-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H24ClF3N4O3/c1-15(2)23(32-25(36)26(28,29)30)24(16-5-4-6-18(27)11-16)37-20-8-9-21-17(12-20)13-31-34(21)19-7-10-22(35)33(3)14-19/h4-15,23-24H,1-3H3,(H,32,36)/t23-,24+/m0/s1.
What are the key properties of N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide?
N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 532.95 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 121248184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).