tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate

C25H31N5O3 — CID 166697051

IUPACtert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate
SMILESCc1ncc(-c2cc(C)c3c(c2)c(C(=O)N2CCCCC2)nn3CC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C25H31N5O3/c1-16-11-18(19-13-26-17(2)27-14-19)12-20-22(24(32)29-9-7-6-8-10-29)28-30(23(16)20)15-21(31)33-25(3,4)5/h11-14H,6-10,15H2,1-5H3
InChIKeyLYFHLLFFGDLXHU-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate

tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate (PubChem CID 166697051) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate
PubChem CID166697051
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Nametert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate
SMILESCc1ncc(-c2cc(C)c3c(c2)c(C(=O)N2CCCCC2)nn3CC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C25H31N5O3/c1-16-11-18(19-13-26-17(2)27-14-19)12-20-22(24(32)29-9-7-6-8-10-29)28-30(23(16)20)15-21(31)33-25(3,4)5/h11-14H,6-10,15H2,1-5H3
InChIKeyLYFHLLFFGDLXHU-UHFFFAOYSA-N
XLogP4.08
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid
CID 135318489
tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
CID 142420387
tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
CID 135318480
tert-butyl 2-[3-acetyl-6-(dimethylcarbamoyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
CID 126643359
tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate
CID 126623181
tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate
CID 126643408
tert-butyl 2-(3-carbamoyl-5-pyrrolidin-1-ylindazol-1-yl)acetate
CID 142496039
2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid
CID 135319097
(2-methylpyrimidin-5-yl)-pyrrolidin-1-ylmethanone
CID 89084134
1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone
CID 167316561
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 142420419
N-[[1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-formylpyrrolidin-3-yl]methyl]-2-fluorocyclopentene-1-carboxamide
CID 171817606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate (CID 166697051) is tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate is Cc1ncc(-c2cc(C)c3c(c2)c(C(=O)N2CCCCC2)nn3CC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate?
The InChIKey is LYFHLLFFGDLXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16-11-18(19-13-26-17(2)27-14-19)12-20-22(24(32)29-9-7-6-8-10-29)28-30(23(16)20)15-21(31)33-25(3,4)5/h11-14H,6-10,15H2,1-5H3.
What are the key properties of tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate?
tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate has a molecular weight of 449.56 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate is sourced from PubChem (CID 166697051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).