N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

C45H50FN11O5 — CID 177209166

About N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 177209166) has the molecular formula C45H50FN11O5 and a molecular weight of 843.96 g/mol. Its IUPAC name is N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 177209166
• Molecular Formula: C45H50FN11O5
• Molecular Weight: 843.96 g/mol
• Exact Mass: 843.40
• IUPAC Name: N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: Cc1cc2ncc(C(=O)Nc3cc4cn(C5CCN(CC6CCN(c7ccc(C(=O)N[C@H]8CCC(=C=O)NC8=C=O)c(F)c7)CC6)CC5)nc4cc3N3CCCCC3)c(=O)n2[nH]1
• InChI: InChI=1S/C45H50FN11O5/c1-28-19-42-47-23-35(45(62)57(42)51-28)44(61)50-39-20-30-25-56(52-38(30)22-41(39)55-13-3-2-4-14-55)32-11-15-53(16-12-32)24-29-9-17-54(18-10-29)33-6-7-34(36(46)21-33)43(60)49-37-8-5-31(26-58)48-40(37)27-59/h6-7,19-23,25,29,32,37,48,51H,2-5,8-18,24H2,1H3,(H,49,60)(H,50,61)/t37-/m0/s1
• InChIKey: PMSGQEOHWFNJIO-QNGWXLTQSA-N
• XLogP: 4.53
• TPSA: 182.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.96
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 177209166) is N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1cc2ncc(C(=O)Nc3cc4cn(C5CCN(CC6CCN(c7ccc(C(=O)N[C@H]8CCC(=C=O)NC8=C=O)c(F)c7)CC6)CC5)nc4cc3N3CCCCC3)c(=O)n2[nH]1.

What is the InChIKey of N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is PMSGQEOHWFNJIO-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H50FN11O5/c1-28-19-42-47-23-35(45(62)57(42)51-28)44(61)50-39-20-30-25-56(52-38(30)22-41(39)55-13-3-2-4-14-55)32-11-15-53(16-12-32)24-29-9-17-54(18-10-29)33-6-7-34(36(46)21-33)43(60)49-37-8-5-31(26-58)48-40(37)27-59/h6-7,19-23,25,29,32,37,48,51H,2-5,8-18,24H2,1H3,(H,49,60)(H,50,61)/t37-/m0/s1.

What are the key properties of N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?

N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 843.96 g/mol, XLogP of 4.53, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 177209166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).