tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate

C33H38FN5O3 — CID 162773530

IUPACtert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
SMILESCCc1cccc(F)c1Nc1ccc2c(NC(=O)c3ccc(C4CCN(C)CC4)cc3)nn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C33H38FN5O3/c1-6-21-8-7-9-27(34)29(21)35-25-14-15-26-28(20-25)39(32(41)42-33(2,3)4)37-30(26)36-31(40)24-12-10-22(11-13-24)23-16-18-38(5)19-17-23/h7-15,20,23,35H,6,16-19H2,1-5H3,(H,36,37,40)
InChIKeyLNCMNKJLVUCZNR-UHFFFAOYSA-N
MW571.70 g/mol
LogP7.33
Rot. Bonds6

About tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate

tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate (PubChem CID 162773530) has the molecular formula C33H38FN5O3 and a molecular weight of 571.70 g/mol. Its IUPAC name is tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
PubChem CID162773530
Molecular FormulaC33H38FN5O3
Molecular Weight571.70 g/mol
Exact Mass571.30
IUPAC Nametert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
SMILESCCc1cccc(F)c1Nc1ccc2c(NC(=O)c3ccc(C4CCN(C)CC4)cc3)nn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C33H38FN5O3/c1-6-21-8-7-9-27(34)29(21)35-25-14-15-26-28(20-25)39(32(41)42-33(2,3)4)37-30(26)36-31(40)24-12-10-22(11-13-24)23-16-18-38(5)19-17-23/h7-15,20,23,35H,6,16-19H2,1-5H3,(H,36,37,40)
InChIKeyLNCMNKJLVUCZNR-UHFFFAOYSA-N
XLogP7.33
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
CID 162773518
N-[6-(2-fluoroanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide
CID 155208863
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate
CID 70983295
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate
CID 90005732
N-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide
CID 155208887
N-[6-(2-fluoro-N-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide
CID 155208901
1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate
CID 122584383
tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate
CID 67030965
tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate
CID 153409888
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
6-(tert-butylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-1-carboxylic acid
CID 155390610
tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 10121032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate (CID 162773530) is tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate is CCc1cccc(F)c1Nc1ccc2c(NC(=O)c3ccc(C4CCN(C)CC4)cc3)nn(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate?
The InChIKey is LNCMNKJLVUCZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O3/c1-6-21-8-7-9-27(34)29(21)35-25-14-15-26-28(20-25)39(32(41)42-33(2,3)4)37-30(26)36-31(40)24-12-10-22(11-13-24)23-16-18-38(5)19-17-23/h7-15,20,23,35H,6,16-19H2,1-5H3,(H,36,37,40).
What are the key properties of tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate?
tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 571.70 g/mol, XLogP of 7.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 162773530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).