5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide

C44H38F2N14O2 — CID 155017803

IUPAC5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide
SMILESO=C(Nc1cnnc(-n2nc(C(=O)Nc3ccnnc3)c3cc(-c4cncc(CN5CCC(F)(F)CC5)c4)ccc32)c1)c1n[nH]c2ccc(-c3cncc(N4CCCC4)c3)cc12
InChIInChI=1S/C44H38F2N14O2/c45-44(46)8-13-58(14-9-44)26-27-15-30(21-47-20-27)29-4-6-38-36(18-29)41(43(62)52-32-7-10-49-50-23-32)57-60(38)39-19-33(24-51-55-39)53-42(61)40-35-17-28(3-5-37(35)54-56-40)31-16-34(25-48-22-31)59-11-1-2-12-59/h3-7,10,15-25H,1-2,8-9,11-14,26H2,(H,54,56)(H,49,52,62)(H,53,55,61)
InChIKeyALZZFXVFUFMTAL-UHFFFAOYSA-N
MW832.88 g/mol
LogP6.94
Rot. Bonds10

About 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide (PubChem CID 155017803) has the molecular formula C44H38F2N14O2 and a molecular weight of 832.88 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide
PubChem CID155017803
Molecular FormulaC44H38F2N14O2
Molecular Weight832.88 g/mol
Exact Mass832.33
IUPAC Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide
SMILESO=C(Nc1cnnc(-n2nc(C(=O)Nc3ccnnc3)c3cc(-c4cncc(CN5CCC(F)(F)CC5)c4)ccc32)c1)c1n[nH]c2ccc(-c3cncc(N4CCCC4)c3)cc12
InChIInChI=1S/C44H38F2N14O2/c45-44(46)8-13-58(14-9-44)26-27-15-30(21-47-20-27)29-4-6-38-36(18-29)41(43(62)52-32-7-10-49-50-23-32)57-60(38)39-19-33(24-51-55-39)53-42(61)40-35-17-28(3-5-37(35)54-56-40)31-16-34(25-48-22-31)59-11-1-2-12-59/h3-7,10,15-25H,1-2,8-9,11-14,26H2,(H,54,56)(H,49,52,62)(H,53,55,61)
InChIKeyALZZFXVFUFMTAL-UHFFFAOYSA-N
XLogP6.94
TPSA188.52 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.88
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide?
The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide (CID 155017803) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide is O=C(Nc1cnnc(-n2nc(C(=O)Nc3ccnnc3)c3cc(-c4cncc(CN5CCC(F)(F)CC5)c4)ccc32)c1)c1n[nH]c2ccc(-c3cncc(N4CCCC4)c3)cc12.
What is the InChIKey of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide?
The InChIKey is ALZZFXVFUFMTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F2N14O2/c45-44(46)8-13-58(14-9-44)26-27-15-30(21-47-20-27)29-4-6-38-36(18-29)41(43(62)52-32-7-10-49-50-23-32)57-60(38)39-19-33(24-51-55-39)53-42(61)40-35-17-28(3-5-37(35)54-56-40)31-16-34(25-48-22-31)59-11-1-2-12-59/h3-7,10,15-25H,1-2,8-9,11-14,26H2,(H,54,56)(H,49,52,62)(H,53,55,61).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide has a molecular weight of 832.88 g/mol, XLogP of 6.94, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridazin-4-yl-1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyridazin-3-yl]indazole-3-carboxamide is sourced from PubChem (CID 155017803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).