(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid

C32H28F3N5O4 — CID 159151788

IUPAC(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid
SMILESCc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H28F3N5O4/c1-18(31(43)44)10-28(41)29-26-9-8-21(12-27(26)38-39-29)7-6-20-4-3-5-24(11-20)37-30(42)22-13-23(32(33,34)35)15-25(14-22)40-17-36-16-19(40)2/h3-5,8-9,11-18H,6-7,10H2,1-2H3,(H,37,42)(H,38,39)(H,43,44)/t18-/m1/s1
InChIKeyQUHOHHAGVLTALB-GOSISDBHSA-N
MW603.60 g/mol
LogP6.41
Rot. Bonds10

About (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid

(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid (PubChem CID 159151788) has the molecular formula C32H28F3N5O4 and a molecular weight of 603.60 g/mol. Its IUPAC name is (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid
PubChem CID159151788
Molecular FormulaC32H28F3N5O4
Molecular Weight603.60 g/mol
Exact Mass603.21
IUPAC Name(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid
SMILESCc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H28F3N5O4/c1-18(31(43)44)10-28(41)29-26-9-8-21(12-27(26)38-39-29)7-6-20-4-3-5-24(11-20)37-30(42)22-13-23(32(33,34)35)15-25(14-22)40-17-36-16-19(40)2/h3-5,8-9,11-18H,6-7,10H2,1-2H3,(H,37,42)(H,38,39)(H,43,44)/t18-/m1/s1
InChIKeyQUHOHHAGVLTALB-GOSISDBHSA-N
XLogP6.41
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.60
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid?
The IUPAC name of (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid (CID 159151788) is (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid is Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid?
The InChIKey is QUHOHHAGVLTALB-GOSISDBHSA-N. The full InChI is InChI=1S/C32H28F3N5O4/c1-18(31(43)44)10-28(41)29-26-9-8-21(12-27(26)38-39-29)7-6-20-4-3-5-24(11-20)37-30(42)22-13-23(32(33,34)35)15-25(14-22)40-17-36-16-19(40)2/h3-5,8-9,11-18H,6-7,10H2,1-2H3,(H,37,42)(H,38,39)(H,43,44)/t18-/m1/s1.
What are the key properties of (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid?
(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid has a molecular weight of 603.60 g/mol, XLogP of 6.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 159151788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).