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]-7-methylimidazo[1,2-a]pyrimidine-5-carboxamide

C45H50FN11O4 — CID 177209122

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]-7-methylimidazo[1,2-a]pyrimidine-5-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]-7-methylimidazo[1,2-a]pyrimidine-5-carboxamide (PubChem CID 177209122) has the molecular formula C45H50FN11O4 and a molecular weight of 827.97 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]-7-methylimidazo[1,2-a]pyrimidine-5-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]-7-methylimidazo[1,2-a]pyrimidine-5-carboxamide
• PubChem CID: 177209122
• Molecular Formula: C45H50FN11O4
• Molecular Weight: 827.97 g/mol
• Exact Mass: 827.40
• 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]-7-methylimidazo[1,2-a]pyrimidine-5-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cc3cn(C4CCN(CC5CCN(c6ccc(C(=O)N[C@H]7CCC(=C=O)NC7=C=O)c(F)c6)CC5)CC4)nc3cc2N2CCCCC2)n2ccnc2n1
• InChI: InChI=1S/C45H50FN11O4/c1-29-21-42(56-20-13-47-45(56)48-29)44(61)51-39-22-31-26-57(52-38(31)24-41(39)55-14-3-2-4-15-55)33-11-16-53(17-12-33)25-30-9-18-54(19-10-30)34-6-7-35(36(46)23-34)43(60)50-37-8-5-32(27-58)49-40(37)28-59/h6-7,13,20-24,26,30,33,37,49H,2-5,8-12,14-19,25H2,1H3,(H,50,60)(H,51,61)/t37-/m0/s1
• InChIKey: KCQSPXUWCXCCEJ-QNGWXLTQSA-N
• XLogP: 5.24
• TPSA: 162.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.97
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
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]-7-methylimidazo[1,2-a]pyrimidine-5-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]-7-methylimidazo[1,2-a]pyrimidine-5-carboxamide (CID 177209122) 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]-7-methylimidazo[1,2-a]pyrimidine-5-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]-7-methylimidazo[1,2-a]pyrimidine-5-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]-7-methylimidazo[1,2-a]pyrimidine-5-carboxamide is Cc1cc(C(=O)Nc2cc3cn(C4CCN(CC5CCN(c6ccc(C(=O)N[C@H]7CCC(=C=O)NC7=C=O)c(F)c6)CC5)CC4)nc3cc2N2CCCCC2)n2ccnc2n1.

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]-7-methylimidazo[1,2-a]pyrimidine-5-carboxamide?

The InChIKey is KCQSPXUWCXCCEJ-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H50FN11O4/c1-29-21-42(56-20-13-47-45(56)48-29)44(61)51-39-22-31-26-57(52-38(31)24-41(39)55-14-3-2-4-15-55)33-11-16-53(17-12-33)25-30-9-18-54(19-10-30)34-6-7-35(36(46)23-34)43(60)50-37-8-5-32(27-58)49-40(37)28-59/h6-7,13,20-24,26,30,33,37,49H,2-5,8-12,14-19,25H2,1H3,(H,50,60)(H,51,61)/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]-7-methylimidazo[1,2-a]pyrimidine-5-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]-7-methylimidazo[1,2-a]pyrimidine-5-carboxamide has a molecular weight of 827.97 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 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]-7-methylimidazo[1,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 177209122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).