1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide

C34H34N8O3 — CID 155552797

IUPAC1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide
SMILESCc1cc(NC(=O)c2nn(C3CCN(C(=O)CC(C)(C)C#N)CC3)c3ccccc23)ccc1NC(=O)c1cnn2ccccc12
InChIInChI=1S/C34H34N8O3/c1-22-18-23(11-12-27(22)38-32(44)26-20-36-41-15-7-6-9-28(26)41)37-33(45)31-25-8-4-5-10-29(25)42(39-31)24-13-16-40(17-14-24)30(43)19-34(2,3)21-35/h4-12,15,18,20,24H,13-14,16-17,19H2,1-3H3,(H,37,45)(H,38,44)
InChIKeyNQWJYXLLLYRYCZ-UHFFFAOYSA-N
MW602.70 g/mol
LogP5.60
Rot. Bonds7

About 1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide

1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide (PubChem CID 155552797) has the molecular formula C34H34N8O3 and a molecular weight of 602.70 g/mol. Its IUPAC name is 1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide
PubChem CID155552797
Molecular FormulaC34H34N8O3
Molecular Weight602.70 g/mol
Exact Mass602.28
IUPAC Name1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide
SMILESCc1cc(NC(=O)c2nn(C3CCN(C(=O)CC(C)(C)C#N)CC3)c3ccccc23)ccc1NC(=O)c1cnn2ccccc12
InChIInChI=1S/C34H34N8O3/c1-22-18-23(11-12-27(22)38-32(44)26-20-36-41-15-7-6-9-28(26)41)37-33(45)31-25-8-4-5-10-29(25)42(39-31)24-13-16-40(17-14-24)30(43)19-34(2,3)21-35/h4-12,15,18,20,24H,13-14,16-17,19H2,1-3H3,(H,37,45)(H,38,44)
InChIKeyNQWJYXLLLYRYCZ-UHFFFAOYSA-N
XLogP5.60
TPSA137.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide?
The IUPAC name of 1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide (CID 155552797) is 1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide?
The canonical SMILES for 1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide is Cc1cc(NC(=O)c2nn(C3CCN(C(=O)CC(C)(C)C#N)CC3)c3ccccc23)ccc1NC(=O)c1cnn2ccccc12.
What is the InChIKey of 1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide?
The InChIKey is NQWJYXLLLYRYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O3/c1-22-18-23(11-12-27(22)38-32(44)26-20-36-41-15-7-6-9-28(26)41)37-33(45)31-25-8-4-5-10-29(25)42(39-31)24-13-16-40(17-14-24)30(43)19-34(2,3)21-35/h4-12,15,18,20,24H,13-14,16-17,19H2,1-3H3,(H,37,45)(H,38,44).
What are the key properties of 1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide?
1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide has a molecular weight of 602.70 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-cyano-3-methylbutanoyl)piperidin-4-yl]-N-[3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide is sourced from PubChem (CID 155552797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).