1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide

C32H33ClN8O3 — CID 155516854

IUPAC1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide
SMILESCC(C)(C)NC(=O)N1CCC(n2nc(C(=O)Nc3ccc(NC(=O)c4cnn5ccccc45)c(Cl)c3)c3ccccc32)CC1
InChIInChI=1S/C32H33ClN8O3/c1-32(2,3)37-31(44)39-16-13-21(14-17-39)41-27-10-5-4-8-22(27)28(38-41)30(43)35-20-11-12-25(24(33)18-20)36-29(42)23-19-34-40-15-7-6-9-26(23)40/h4-12,15,18-19,21H,13-14,16-17H2,1-3H3,(H,35,43)(H,36,42)(H,37,44)
InChIKeyOROLCINTIPDVAI-UHFFFAOYSA-N
MW613.12 g/mol
LogP5.99
Rot. Bonds5

About 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide

1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide (PubChem CID 155516854) has the molecular formula C32H33ClN8O3 and a molecular weight of 613.12 g/mol. Its IUPAC name is 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide
PubChem CID155516854
Molecular FormulaC32H33ClN8O3
Molecular Weight613.12 g/mol
Exact Mass612.24
IUPAC Name1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide
SMILESCC(C)(C)NC(=O)N1CCC(n2nc(C(=O)Nc3ccc(NC(=O)c4cnn5ccccc45)c(Cl)c3)c3ccccc32)CC1
InChIInChI=1S/C32H33ClN8O3/c1-32(2,3)37-31(44)39-16-13-21(14-17-39)41-27-10-5-4-8-22(27)28(38-41)30(43)35-20-11-12-25(24(33)18-20)36-29(42)23-19-34-40-15-7-6-9-26(23)40/h4-12,15,18-19,21H,13-14,16-17H2,1-3H3,(H,35,43)(H,36,42)(H,37,44)
InChIKeyOROLCINTIPDVAI-UHFFFAOYSA-N
XLogP5.99
TPSA125.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.12
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide?
The IUPAC name of 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide (CID 155516854) is 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide?
The canonical SMILES for 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide is CC(C)(C)NC(=O)N1CCC(n2nc(C(=O)Nc3ccc(NC(=O)c4cnn5ccccc45)c(Cl)c3)c3ccccc32)CC1.
What is the InChIKey of 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide?
The InChIKey is OROLCINTIPDVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O3/c1-32(2,3)37-31(44)39-16-13-21(14-17-39)41-27-10-5-4-8-22(27)28(38-41)30(43)35-20-11-12-25(24(33)18-20)36-29(42)23-19-34-40-15-7-6-9-26(23)40/h4-12,15,18-19,21H,13-14,16-17H2,1-3H3,(H,35,43)(H,36,42)(H,37,44).
What are the key properties of 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide?
1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide has a molecular weight of 613.12 g/mol, XLogP of 5.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide is sourced from PubChem (CID 155516854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).