tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate

C33H33ClF2N8O3 — CID 172525367

About tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate

tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate (PubChem CID 172525367) has the molecular formula C33H33ClF2N8O3 and a molecular weight of 663.13 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate
• PubChem CID: 172525367
• Molecular Formula: C33H33ClF2N8O3
• Molecular Weight: 663.13 g/mol
• Exact Mass: 662.23
• IUPAC Name: tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate
• SMILES: CN1CCN(c2ccc(Cn3cc(-c4cc(F)c(Cl)cc4F)c(C(=O)Nc4cccc5c4cnn5C(=O)OC(C)(C)C)n3)cn2)CC1
• InChI: InChI=1S/C33H33ClF2N8O3/c1-33(2,3)47-32(46)44-28-7-5-6-27(22(28)17-38-44)39-31(45)30-23(21-14-26(36)24(34)15-25(21)35)19-43(40-30)18-20-8-9-29(37-16-20)42-12-10-41(4)11-13-42/h5-9,14-17,19H,10-13,18H2,1-4H3,(H,39,45)
• InChIKey: NYPHHOSFDFJINY-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 110.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.13
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate (CID 172525367) is tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate is CN1CCN(c2ccc(Cn3cc(-c4cc(F)c(Cl)cc4F)c(C(=O)Nc4cccc5c4cnn5C(=O)OC(C)(C)C)n3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate?

The InChIKey is NYPHHOSFDFJINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF2N8O3/c1-33(2,3)47-32(46)44-28-7-5-6-27(22(28)17-38-44)39-31(45)30-23(21-14-26(36)24(34)15-25(21)35)19-43(40-30)18-20-8-9-29(37-16-20)42-12-10-41(4)11-13-42/h5-9,14-17,19H,10-13,18H2,1-4H3,(H,39,45).

What are the key properties of tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate?

tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate has a molecular weight of 663.13 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 172525367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).