methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate

C23H22BrClFN3O3 — CID 146206006

IUPACmethyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cc(Cl)cc3cnn(Cc4ccc(Br)cc4F)c23)CC1
InChIInChI=1S/C23H22BrClFN3O3/c1-32-23(31)13-3-6-18(7-4-13)28-22(30)19-10-17(25)8-15-11-27-29(21(15)19)12-14-2-5-16(24)9-20(14)26/h2,5,8-11,13,18H,3-4,6-7,12H2,1H3,(H,28,30)
InChIKeyVTSMWERTGAFXCV-UHFFFAOYSA-N
MW522.80 g/mol
LogP5.10
Rot. Bonds5

About methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate

methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 146206006) has the molecular formula C23H22BrClFN3O3 and a molecular weight of 522.80 g/mol. Its IUPAC name is methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID146206006
Molecular FormulaC23H22BrClFN3O3
Molecular Weight522.80 g/mol
Exact Mass521.05
IUPAC Namemethyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cc(Cl)cc3cnn(Cc4ccc(Br)cc4F)c23)CC1
InChIInChI=1S/C23H22BrClFN3O3/c1-32-23(31)13-3-6-18(7-4-13)28-22(30)19-10-17(25)8-15-11-27-29(21(15)19)12-14-2-5-16(24)9-20(14)26/h2,5,8-11,13,18H,3-4,6-7,12H2,1H3,(H,28,30)
InChIKeyVTSMWERTGAFXCV-UHFFFAOYSA-N
XLogP5.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.80
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

1-[(4-bromophenyl)methyl]-5-chloro-N-cyclohexylindazole-7-carboxamide
CID 170309451
2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 146187989
methyl 4-[(5-chloro-2-methylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 67185079
2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 167254463
2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 167254440
methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 167248751
methyl 4-[(4-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617198
methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate
CID 103581955
N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46444939
methyl 5-chloro-1-[(5-cyclopropyl-2-pyridinyl)methyl]indazole-7-carboxylate
CID 166161801
2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 175827935
methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 167249005

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate (CID 146206006) is methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2cc(Cl)cc3cnn(Cc4ccc(Br)cc4F)c23)CC1.
What is the InChIKey of methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is VTSMWERTGAFXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClFN3O3/c1-32-23(31)13-3-6-18(7-4-13)28-22(30)19-10-17(25)8-15-11-27-29(21(15)19)12-14-2-5-16(24)9-20(14)26/h2,5,8-11,13,18H,3-4,6-7,12H2,1H3,(H,28,30).
What are the key properties of methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 522.80 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 146206006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).