2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid

C27H25ClFN5O3 — CID 167254440

IUPAC2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(NC(=O)c2cc(Cl)cc3cnn(Cc4cnc(-c5ccc(F)cc5)cn4)c23)CC1
InChIInChI=1S/C27H25ClFN5O3/c28-19-10-18-12-32-34(15-22-13-31-24(14-30-22)17-3-5-20(29)6-4-17)26(18)23(11-19)27(37)33-21-7-1-16(2-8-21)9-25(35)36/h3-6,10-14,16,21H,1-2,7-9,15H2,(H,33,37)(H,35,36)
InChIKeyCNLASOOYYWNUKJ-UHFFFAOYSA-N
MW521.98 g/mol
LogP5.10
Rot. Bonds7

About 2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid

2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid (PubChem CID 167254440) has the molecular formula C27H25ClFN5O3 and a molecular weight of 521.98 g/mol. Its IUPAC name is 2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
PubChem CID167254440
Molecular FormulaC27H25ClFN5O3
Molecular Weight521.98 g/mol
Exact Mass521.16
IUPAC Name2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(NC(=O)c2cc(Cl)cc3cnn(Cc4cnc(-c5ccc(F)cc5)cn4)c23)CC1
InChIInChI=1S/C27H25ClFN5O3/c28-19-10-18-12-32-34(15-22-13-31-24(14-30-22)17-3-5-20(29)6-4-17)26(18)23(11-19)27(37)33-21-7-1-16(2-8-21)9-25(35)36/h3-6,10-14,16,21H,1-2,7-9,15H2,(H,33,37)(H,35,36)
InChIKeyCNLASOOYYWNUKJ-UHFFFAOYSA-N
XLogP5.10
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid with MolForge

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Related Compounds

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
2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 146187989
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-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 167254478
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
1-[(4-bromophenyl)methyl]-5-chloro-N-cyclohexylindazole-7-carboxamide
CID 170309451
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
methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 146206006
2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide
CID 57465887
N-cyclopentyl-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459835
[5-chloro-1-[(2-phenyl-1,3-oxazol-5-yl)methyl]indazole-7-carbonyl]carbamic acid
CID 167254869
N-cycloheptyl-6-(4-fluorophenyl)pyridine-3-carboxamide
CID 53111052

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid (CID 167254440) is 2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid is O=C(O)CC1CCC(NC(=O)c2cc(Cl)cc3cnn(Cc4cnc(-c5ccc(F)cc5)cn4)c23)CC1.
What is the InChIKey of 2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?
The InChIKey is CNLASOOYYWNUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O3/c28-19-10-18-12-32-34(15-22-13-31-24(14-30-22)17-3-5-20(29)6-4-17)26(18)23(11-19)27(37)33-21-7-1-16(2-8-21)9-25(35)36/h3-6,10-14,16,21H,1-2,7-9,15H2,(H,33,37)(H,35,36).
What are the key properties of 2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?
2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid has a molecular weight of 521.98 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 167254440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).