2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide

C27H32N8O2 — CID 169114763

IUPAC2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
SMILESC[C@H]1CC[C@H](c2ccc3cn(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3cn[nH]c23)C1
InChIInChI=1S/C27H32N8O2/c1-17-3-6-24(18-4-5-19-16-35(32-22(19)11-18)21-7-9-33(2)10-8-21)34(15-17)27(37)26(36)30-23-14-28-12-20-13-29-31-25(20)23/h4-5,11-14,16-17,21,24H,3,6-10,15H2,1-2H3,(H,29,31)(H,30,36)/t17-,24+/m0/s1
InChIKeyRYMZCNMDJUERCN-BXKMTCNYSA-N
MW500.61 g/mol
LogP3.51
Rot. Bonds3

About 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide

2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide (PubChem CID 169114763) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide.

Molecular Properties

Compound Name2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
PubChem CID169114763
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Name2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
SMILESC[C@H]1CC[C@H](c2ccc3cn(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3cn[nH]c23)C1
InChIInChI=1S/C27H32N8O2/c1-17-3-6-24(18-4-5-19-16-35(32-22(19)11-18)21-7-9-33(2)10-8-21)34(15-17)27(37)26(36)30-23-14-28-12-20-13-29-31-25(20)23/h4-5,11-14,16-17,21,24H,3,6-10,15H2,1-2H3,(H,29,31)(H,30,36)/t17-,24+/m0/s1
InChIKeyRYMZCNMDJUERCN-BXKMTCNYSA-N
XLogP3.51
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide?
The IUPAC name of 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide (CID 169114763) is 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide.
What is the SMILES notation for 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide?
The canonical SMILES for 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide is C[C@H]1CC[C@H](c2ccc3cn(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3cn[nH]c23)C1.
What is the InChIKey of 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide?
The InChIKey is RYMZCNMDJUERCN-BXKMTCNYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-17-3-6-24(18-4-5-19-16-35(32-22(19)11-18)21-7-9-33(2)10-8-21)34(15-17)27(37)26(36)30-23-14-28-12-20-13-29-31-25(20)23/h4-5,11-14,16-17,21,24H,3,6-10,15H2,1-2H3,(H,29,31)(H,30,36)/t17-,24+/m0/s1.
What are the key properties of 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide?
2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide has a molecular weight of 500.61 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)indazol-6-yl]piperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide is sourced from PubChem (CID 169114763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).