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

C31H26F4N6O3 — CID 118408709

IUPACtert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C31H26F4N6O3/c1-30(2,3)44-29(43)38-17-18-10-11-20-25(14-18)40-41(19-8-5-4-6-9-19)27(20)39-28(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,38,43)(H,39,42)
InChIKeyTYQXFIWGOVGKRX-UHFFFAOYSA-N
MW606.58 g/mol
LogP6.92
Rot. Bonds6

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

tert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate (PubChem CID 118408709) has the molecular formula C31H26F4N6O3 and a molecular weight of 606.58 g/mol. Its IUPAC name is tert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate
PubChem CID118408709
Molecular FormulaC31H26F4N6O3
Molecular Weight606.58 g/mol
Exact Mass606.20
IUPAC Nametert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C31H26F4N6O3/c1-30(2,3)44-29(43)38-17-18-10-11-20-25(14-18)40-41(19-8-5-4-6-9-19)27(20)39-28(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,38,43)(H,39,42)
InChIKeyTYQXFIWGOVGKRX-UHFFFAOYSA-N
XLogP6.92
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate (CID 118408709) is tert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1.
What is the InChIKey of tert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate?
The InChIKey is TYQXFIWGOVGKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N6O3/c1-30(2,3)44-29(43)38-17-18-10-11-20-25(14-18)40-41(19-8-5-4-6-9-19)27(20)39-28(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,38,43)(H,39,42).
What are the key properties of tert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate?
tert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate has a molecular weight of 606.58 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate is sourced from PubChem (CID 118408709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).