tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid

C31H26F4N6O3 — CID 129021318

IUPACtert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1)C(=O)O
InChIInChI=1S/C31H26F4N6O3/c1-30(2,3)40(29(43)44)17-18-10-11-20-25(14-18)39-41(19-8-5-4-6-9-19)27(20)38-28(42)22-15-21(26-36-12-7-13-37-26)23(16-24(22)32)31(33,34)35/h4-16H,17H2,1-3H3,(H,38,42)(H,43,44)
InChIKeyRLKTZIZCOAUGNR-UHFFFAOYSA-N
MW606.58 g/mol
LogP7.17
Rot. Bonds6

About tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid

tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid (PubChem CID 129021318) has the molecular formula C31H26F4N6O3 and a molecular weight of 606.58 g/mol. Its IUPAC name is tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid
PubChem CID129021318
Molecular FormulaC31H26F4N6O3
Molecular Weight606.58 g/mol
Exact Mass606.20
IUPAC Nametert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1)C(=O)O
InChIInChI=1S/C31H26F4N6O3/c1-30(2,3)40(29(43)44)17-18-10-11-20-25(14-18)39-41(19-8-5-4-6-9-19)27(20)38-28(42)22-15-21(26-36-12-7-13-37-26)23(16-24(22)32)31(33,34)35/h4-16H,17H2,1-3H3,(H,38,42)(H,43,44)
InChIKeyRLKTZIZCOAUGNR-UHFFFAOYSA-N
XLogP7.17
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 118408670
tert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate
CID 118408709
2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 175735845
methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate
CID 118393774
2-fluoro-N-(5-oxo-2-phenyl-4H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 118408667
2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 140781660
2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 129038078
N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide
CID 129048819
3-[[2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzoyl]amino]-2-phenylpyrazolo[4,3-b]pyridine-6-carboxamide
CID 129048826
2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 122609258
2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide
CID 118408798
tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate
CID 118408649

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid (CID 129021318) is tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid is CC(C)(C)N(Cc1ccc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1)C(=O)O.
What is the InChIKey of tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid?
The InChIKey is RLKTZIZCOAUGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N6O3/c1-30(2,3)40(29(43)44)17-18-10-11-20-25(14-18)39-41(19-8-5-4-6-9-19)27(20)38-28(42)22-15-21(26-36-12-7-13-37-26)23(16-24(22)32)31(33,34)35/h4-16H,17H2,1-3H3,(H,38,42)(H,43,44).
What are the key properties of tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid?
tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid has a molecular weight of 606.58 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid is sourced from PubChem (CID 129021318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).