2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid

C23H24F2N6O2 — CID 170695471

IUPAC2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ncc(-c3cnc(NC4Cc5cc(F)c(F)cc5C4)nc3)[nH]2)CC1
InChIInChI=1S/C23H24F2N6O2/c24-18-8-14-6-17(7-15(14)9-19(18)25)29-22-26-10-16(11-27-22)20-12-28-23(30-20)31-3-1-13(2-4-31)5-21(32)33/h8-13,17H,1-7H2,(H,28,30)(H,32,33)(H,26,27,29)
InChIKeyQBSKNARBVGZUQI-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.42
Rot. Bonds6

About 2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid

2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid (PubChem CID 170695471) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid
PubChem CID170695471
Molecular FormulaC23H24F2N6O2
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ncc(-c3cnc(NC4Cc5cc(F)c(F)cc5C4)nc3)[nH]2)CC1
InChIInChI=1S/C23H24F2N6O2/c24-18-8-14-6-17(7-15(14)9-19(18)25)29-22-26-10-16(11-27-22)20-12-28-23(30-20)31-3-1-13(2-4-31)5-21(32)33/h8-13,17H,1-7H2,(H,28,30)(H,32,33)(H,26,27,29)
InChIKeyQBSKNARBVGZUQI-UHFFFAOYSA-N
XLogP3.42
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate
CID 169273943
1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidine-3-carboxylic acid
CID 169273963
2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-4-yl]acetic acid
CID 166472355
2-[1-(6-fluoroquinolin-4-yl)piperidin-4-yl]acetic acid
CID 121318145
2-[1-[4-(6-cyclobutyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447437
2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447514
2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 66509632
2-[1-(6-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79615807
N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 169273981
[4-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 169274014
2-[1-[2,6-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]phenyl]piperidin-4-yl]acetic acid
CID 121447328
1-[3-fluoro-7-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone
CID 90305331

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid (CID 170695471) is 2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2ncc(-c3cnc(NC4Cc5cc(F)c(F)cc5C4)nc3)[nH]2)CC1.
What is the InChIKey of 2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid?
The InChIKey is QBSKNARBVGZUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c24-18-8-14-6-17(7-15(14)9-19(18)25)29-22-26-10-16(11-27-22)20-12-28-23(30-20)31-3-1-13(2-4-31)5-21(32)33/h8-13,17H,1-7H2,(H,28,30)(H,32,33)(H,26,27,29).
What are the key properties of 2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid?
2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid has a molecular weight of 454.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 170695471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).