2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

C34H48ClN7O4S — CID 175505592

About 2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (PubChem CID 175505592) has the molecular formula C34H48ClN7O4S and a molecular weight of 686.32 g/mol. Its IUPAC name is 2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
• PubChem CID: 175505592
• Molecular Formula: C34H48ClN7O4S
• Molecular Weight: 686.32 g/mol
• Exact Mass: 685.32
• IUPAC Name: 2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
• SMILES: CCCOC1=CN(c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CNC(C)(C)C4)n3)c(Cl)n2)NC1(C1CCC1)C1CCC1
• InChI: InChI=1S/C34H48ClN7O4S/c1-4-19-46-27-22-42(41-34(27,24-10-5-11-24)25-12-6-13-25)29-17-16-26(31(35)39-29)32(43)40-47(44,45)30-15-7-14-28(38-30)36-18-8-9-23-20-33(2,3)37-21-23/h7,14-17,22-25,37,41H,4-6,8-13,18-21H2,1-3H3,(H,36,38)(H,40,43)/t23-/m0/s1
• InChIKey: ORZFTXUJHGJATK-QHCPKHFHSA-N
• XLogP: 5.76
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.32
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (CID 175505592) is 2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is CCCOC1=CN(c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CNC(C)(C)C4)n3)c(Cl)n2)NC1(C1CCC1)C1CCC1.

What is the InChIKey of 2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The InChIKey is ORZFTXUJHGJATK-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H48ClN7O4S/c1-4-19-46-27-22-42(41-34(27,24-10-5-11-24)25-12-6-13-25)29-17-16-26(31(35)39-29)32(43)40-47(44,45)30-15-7-14-28(38-30)36-18-8-9-23-20-33(2,3)37-21-23/h7,14-17,22-25,37,41H,4-6,8-13,18-21H2,1-3H3,(H,36,38)(H,40,43)/t23-/m0/s1.

What are the key properties of 2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide has a molecular weight of 686.32 g/mol, XLogP of 5.76, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 175505592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).