1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone

C22H23N7O — CID 124954810

IUPAC1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
SMILESCn1ccnc1-c1cc(C[C@@H]2CCCN(C(=O)c3n[nH]c4ccccc34)C2)ncn1
InChIInChI=1S/C22H23N7O/c1-28-10-8-23-21(28)19-12-16(24-14-25-19)11-15-5-4-9-29(13-15)22(30)20-17-6-2-3-7-18(17)26-27-20/h2-3,6-8,10,12,14-15H,4-5,9,11,13H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyFFHLJXOJIFAPIZ-HNNXBMFYSA-N
MW401.47 g/mol
LogP2.85
Rot. Bonds4

About 1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone

1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone (PubChem CID 124954810) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
PubChem CID124954810
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
SMILESCn1ccnc1-c1cc(C[C@@H]2CCCN(C(=O)c3n[nH]c4ccccc34)C2)ncn1
InChIInChI=1S/C22H23N7O/c1-28-10-8-23-21(28)19-12-16(24-14-25-19)11-15-5-4-9-29(13-15)22(30)20-17-6-2-3-7-18(17)26-27-20/h2-3,6-8,10,12,14-15H,4-5,9,11,13H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyFFHLJXOJIFAPIZ-HNNXBMFYSA-N
XLogP2.85
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[(3R)-1-(1H-indazole-3-carbonyl)piperidin-3-yl]methyl]-N,N-dimethylpyrimidine-4-carboxamide
CID 124975865
[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 124991197
cyclobutyl-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
CID 125025489
3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one
CID 124949985
2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 125017854
1H-indazol-3-yl-[4-[[4-methyl-6-(1-methylimidazol-2-yl)pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
CID 110110724
(3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 125007681
1H-indazol-3-yl-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97128822
1H-indazol-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124996746
tert-butyl N-[[(3R)-1-(1H-indazole-3-carbonyl)piperidin-3-yl]methyl]carbamate
CID 52761217
1H-indazol-3-yl-[(3R)-3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]methanone
CID 95337039
1H-indazol-3-yl-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 94177443

Frequently Asked Questions

What is the IUPAC name of 1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of 1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone (CID 124954810) is 1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for 1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone is Cn1ccnc1-c1cc(C[C@@H]2CCCN(C(=O)c3n[nH]c4ccccc34)C2)ncn1.
What is the InChIKey of 1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is FFHLJXOJIFAPIZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-28-10-8-23-21(28)19-12-16(24-14-25-19)11-15-5-4-9-29(13-15)22(30)20-17-6-2-3-7-18(17)26-27-20/h2-3,6-8,10,12,14-15H,4-5,9,11,13H2,1H3,(H,26,27)/t15-/m0/s1.
What are the key properties of 1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone?
1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 401.47 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 124954810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).