5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide

C28H25ClFN5O2 — CID 167254462

IUPAC5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide
SMILESO=CCC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3cnn(Cc4cnc(-c5ccc(F)cc5)cn4)c13)C2
InChIInChI=1S/C28H25ClFN5O2/c29-20-7-19-13-33-35(16-23-14-32-25(15-31-23)18-1-3-21(30)4-2-18)26(19)24(8-20)27(37)34-22-11-28(12-22)9-17(10-28)5-6-36/h1-4,6-8,13-15,17,22H,5,9-12,16H2,(H,34,37)
InChIKeyQJUQAZQJVXNTQU-UHFFFAOYSA-N
MW517.99 g/mol
LogP5.21
Rot. Bonds7

About 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide

5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide (PubChem CID 167254462) has the molecular formula C28H25ClFN5O2 and a molecular weight of 517.99 g/mol. Its IUPAC name is 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide
PubChem CID167254462
Molecular FormulaC28H25ClFN5O2
Molecular Weight517.99 g/mol
Exact Mass517.17
IUPAC Name5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide
SMILESO=CCC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3cnn(Cc4cnc(-c5ccc(F)cc5)cn4)c13)C2
InChIInChI=1S/C28H25ClFN5O2/c29-20-7-19-13-33-35(16-23-14-32-25(15-31-23)18-1-3-21(30)4-2-18)26(19)24(8-20)27(37)34-22-11-28(12-22)9-17(10-28)5-6-36/h1-4,6-8,13-15,17,22H,5,9-12,16H2,(H,34,37)
InChIKeyQJUQAZQJVXNTQU-UHFFFAOYSA-N
XLogP5.21
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.99
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 167254440
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
2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 175810036
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-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 146187989
1-[(4-bromophenyl)methyl]-5-chloro-N-cyclohexylindazole-7-carboxamide
CID 170309451
2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 167254478
2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 139578515
methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 146206006
2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid
CID 147235425
[5-chloro-1-[(2-phenyl-1,3-oxazol-5-yl)methyl]indazole-7-carbonyl]carbamic acid
CID 167254869
4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 175932883

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide?
The IUPAC name of 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide (CID 167254462) is 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide.
What is the SMILES notation for 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide?
The canonical SMILES for 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide is O=CCC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3cnn(Cc4cnc(-c5ccc(F)cc5)cn4)c13)C2.
What is the InChIKey of 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide?
The InChIKey is QJUQAZQJVXNTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O2/c29-20-7-19-13-33-35(16-23-14-32-25(15-31-23)18-1-3-21(30)4-2-18)26(19)24(8-20)27(37)34-22-11-28(12-22)9-17(10-28)5-6-36/h1-4,6-8,13-15,17,22H,5,9-12,16H2,(H,34,37).
What are the key properties of 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide?
5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide has a molecular weight of 517.99 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide is sourced from PubChem (CID 167254462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).