N-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

C40H27N11O2S — CID 135277897

IUPACN-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1nn(Cc2ccc(C#N)cc2)c2ccc(-c3cnnc(C(=O)Nc4nn(Cc5ccc(C#N)cc5)c5ccccc45)c3)cc12
InChIInChI=1S/C40H27N11O2S/c1-24-36(54-23-43-24)40(53)46-38-32-16-29(14-15-35(32)51(49-38)22-28-12-8-26(19-42)9-13-28)30-17-33(47-44-20-30)39(52)45-37-31-4-2-3-5-34(31)50(48-37)21-27-10-6-25(18-41)7-11-27/h2-17,20,23H,21-22H2,1H3,(H,45,48,52)(H,46,49,53)
InChIKeyKYIQKRGYEFXAML-UHFFFAOYSA-N
MW725.80 g/mol
LogP6.95
Rot. Bonds9

About N-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

N-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 135277897) has the molecular formula C40H27N11O2S and a molecular weight of 725.80 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID135277897
Molecular FormulaC40H27N11O2S
Molecular Weight725.80 g/mol
Exact Mass725.21
IUPAC NameN-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1nn(Cc2ccc(C#N)cc2)c2ccc(-c3cnnc(C(=O)Nc4nn(Cc5ccc(C#N)cc5)c5ccccc45)c3)cc12
InChIInChI=1S/C40H27N11O2S/c1-24-36(54-23-43-24)40(53)46-38-32-16-29(14-15-35(32)51(49-38)22-28-12-8-26(19-42)9-13-28)30-17-33(47-44-20-30)39(52)45-37-31-4-2-3-5-34(31)50(48-37)21-27-10-6-25(18-41)7-11-27/h2-17,20,23H,21-22H2,1H3,(H,45,48,52)(H,46,49,53)
InChIKeyKYIQKRGYEFXAML-UHFFFAOYSA-N
XLogP6.95
TPSA180.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.80
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 135277897) is N-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)Nc1nn(Cc2ccc(C#N)cc2)c2ccc(-c3cnnc(C(=O)Nc4nn(Cc5ccc(C#N)cc5)c5ccccc45)c3)cc12.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is KYIQKRGYEFXAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N11O2S/c1-24-36(54-23-43-24)40(53)46-38-32-16-29(14-15-35(32)51(49-38)22-28-12-8-26(19-42)9-13-28)30-17-33(47-44-20-30)39(52)45-37-31-4-2-3-5-34(31)50(48-37)21-27-10-6-25(18-41)7-11-27/h2-17,20,23H,21-22H2,1H3,(H,45,48,52)(H,46,49,53).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 725.80 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]-5-[6-[[1-[(4-cyanophenyl)methyl]indazol-3-yl]carbamoyl]pyridazin-4-yl]indazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135277897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).