1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide

C43H44BrClFN11O6 — CID 170064970

IUPAC1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(CCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21)NC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(Br)n2)C(C)C)c2ccccc12
InChIInChI=1S/C43H44BrClFN11O6/c1-25(2)55(22-36(59)51-34-17-9-16-33(44)50-34)38(61)24-57-32-15-7-5-12-29(32)41(53-57)43(63)49-26(3)18-19-54(21-35(58)48-20-27-10-8-13-30(45)39(27)46)37(60)23-56-31-14-6-4-11-28(31)40(52-56)42(47)62/h4-17,25-26H,18-24H2,1-3H3,(H2,47,62)(H,48,58)(H,49,63)(H,50,51,59)
InChIKeyKJHXVMNQMOSTRE-UHFFFAOYSA-N
MW945.25 g/mol
LogP4.66
Rot. Bonds18

About 1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 170064970) has the molecular formula C43H44BrClFN11O6 and a molecular weight of 945.25 g/mol. Its IUPAC name is 1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID170064970
Molecular FormulaC43H44BrClFN11O6
Molecular Weight945.25 g/mol
Exact Mass943.23
IUPAC Name1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(CCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21)NC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(Br)n2)C(C)C)c2ccccc12
InChIInChI=1S/C43H44BrClFN11O6/c1-25(2)55(22-36(59)51-34-17-9-16-33(44)50-34)38(61)24-57-32-15-7-5-12-29(32)41(53-57)43(63)49-26(3)18-19-54(21-35(58)48-20-27-10-8-13-30(45)39(27)46)37(60)23-56-31-14-6-4-11-28(31)40(52-56)42(47)62/h4-17,25-26H,18-24H2,1-3H3,(H2,47,62)(H,48,58)(H,49,63)(H,50,51,59)
InChIKeyKJHXVMNQMOSTRE-UHFFFAOYSA-N
XLogP4.66
TPSA219.54 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.25
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 170064970) is 1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide is CC(CCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21)NC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(Br)n2)C(C)C)c2ccccc12.
What is the InChIKey of 1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is KJHXVMNQMOSTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44BrClFN11O6/c1-25(2)55(22-36(59)51-34-17-9-16-33(44)50-34)38(61)24-57-32-15-7-5-12-29(32)41(53-57)43(63)49-26(3)18-19-54(21-35(58)48-20-27-10-8-13-30(45)39(27)46)37(60)23-56-31-14-6-4-11-28(31)40(52-56)42(47)62/h4-17,25-26H,18-24H2,1-3H3,(H2,47,62)(H,48,58)(H,49,63)(H,50,51,59).
What are the key properties of 1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 945.25 g/mol, XLogP of 4.66, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[1-[2-[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carbonyl]amino]butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 170064970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).