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

C31H33ClFN5O3 — CID 162773518

IUPACtert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
SMILESCN1CCC(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(Nc5ccc(Cl)cc5F)ccc34)cc2)CC1
InChIInChI=1S/C31H33ClFN5O3/c1-31(2,3)41-30(40)38-27-18-23(34-26-12-9-22(32)17-25(26)33)10-11-24(27)28(36-38)35-29(39)21-7-5-19(6-8-21)20-13-15-37(4)16-14-20/h5-12,17-18,20,34H,13-16H2,1-4H3,(H,35,36,39)
InChIKeyIZININMPZNEHCQ-UHFFFAOYSA-N
MW578.09 g/mol
LogP7.42
Rot. Bonds5

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

tert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate (PubChem CID 162773518) has the molecular formula C31H33ClFN5O3 and a molecular weight of 578.09 g/mol. Its IUPAC name is tert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
PubChem CID162773518
Molecular FormulaC31H33ClFN5O3
Molecular Weight578.09 g/mol
Exact Mass577.23
IUPAC Nametert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
SMILESCN1CCC(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(Nc5ccc(Cl)cc5F)ccc34)cc2)CC1
InChIInChI=1S/C31H33ClFN5O3/c1-31(2,3)41-30(40)38-27-18-23(34-26-12-9-22(32)17-25(26)33)10-11-24(27)28(36-38)35-29(39)21-7-5-19(6-8-21)20-13-15-37(4)16-14-20/h5-12,17-18,20,34H,13-16H2,1-4H3,(H,35,36,39)
InChIKeyIZININMPZNEHCQ-UHFFFAOYSA-N
XLogP7.42
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.09
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
CID 162773530
N-[6-(2-fluoroanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide
CID 155208863
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
N-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide
CID 155208882
tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate
CID 166969178
N-(8-fluoroquinoxalin-5-yl)-4-(1-methylpiperidin-4-yl)benzamide
CID 171471671
1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate
CID 122584383
4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62658637
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate
CID 90005732
tert-butyl 4-[4-[[4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]phenyl]piperidine-1-carboxylate
CID 166353652
tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 10121032
tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate
CID 67030965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate (CID 162773518) is tert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate is CN1CCC(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(Nc5ccc(Cl)cc5F)ccc34)cc2)CC1.
What is the InChIKey of tert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate?
The InChIKey is IZININMPZNEHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O3/c1-31(2,3)41-30(40)38-27-18-23(34-26-12-9-22(32)17-25(26)33)10-11-24(27)28(36-38)35-29(39)21-7-5-19(6-8-21)20-13-15-37(4)16-14-20/h5-12,17-18,20,34H,13-16H2,1-4H3,(H,35,36,39).
What are the key properties of tert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate?
tert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 578.09 g/mol, XLogP of 7.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 162773518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).