4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid

C30H30F2N4O2 — CID 67160519

IUPAC4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCn1cnc(-c2cccc(-c3cc(F)c(CNC4Cc5ccccc5C4)c(F)c3)c2)n1)C(=O)O
InChIInChI=1S/C30H30F2N4O2/c1-30(2,29(37)38)10-11-36-18-34-28(35-36)22-9-5-8-19(12-22)23-15-26(31)25(27(32)16-23)17-33-24-13-20-6-3-4-7-21(20)14-24/h3-9,12,15-16,18,24,33H,10-11,13-14,17H2,1-2H3,(H,37,38)
InChIKeyLYJOKWVJUDDBPJ-UHFFFAOYSA-N
MW516.59 g/mol
LogP5.65
Rot. Bonds9

About 4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid

4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid (PubChem CID 67160519) has the molecular formula C30H30F2N4O2 and a molecular weight of 516.59 g/mol. Its IUPAC name is 4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid
PubChem CID67160519
Molecular FormulaC30H30F2N4O2
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCn1cnc(-c2cccc(-c3cc(F)c(CNC4Cc5ccccc5C4)c(F)c3)c2)n1)C(=O)O
InChIInChI=1S/C30H30F2N4O2/c1-30(2,29(37)38)10-11-36-18-34-28(35-36)22-9-5-8-19(12-22)23-15-26(31)25(27(32)16-23)17-33-24-13-20-6-3-4-7-21(20)14-24/h3-9,12,15-16,18,24,33H,10-11,13-14,17H2,1-2H3,(H,37,38)
InChIKeyLYJOKWVJUDDBPJ-UHFFFAOYSA-N
XLogP5.65
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid with MolForge

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Related Compounds

4-[3-[4-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid
CID 67160342
[3-[3-[3,5-difluoro-4-[(2-phenylethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 59316579
[3-[3-[3,5-difluoro-4-(5-phenylpentyl)phenyl]phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 58276572
[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid
CID 59316459
[3-[3-(3-fluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 58276604
N-[[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid
CID 68603893
3-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
CID 68606145
4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid
CID 122127276
3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 87512737
4-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-4-fluorophenyl]benzamide;hydrochloride
CID 68604408
2-[(1-methylindazol-3-yl)methylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 166268035
3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline
CID 103033714

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid (CID 67160519) is 4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid is CC(C)(CCn1cnc(-c2cccc(-c3cc(F)c(CNC4Cc5ccccc5C4)c(F)c3)c2)n1)C(=O)O.
What is the InChIKey of 4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid?
The InChIKey is LYJOKWVJUDDBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O2/c1-30(2,29(37)38)10-11-36-18-34-28(35-36)22-9-5-8-19(12-22)23-15-26(31)25(27(32)16-23)17-33-24-13-20-6-3-4-7-21(20)14-24/h3-9,12,15-16,18,24,33H,10-11,13-14,17H2,1-2H3,(H,37,38).
What are the key properties of 4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid?
4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid has a molecular weight of 516.59 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 67160519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).