5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide

C30H26F2N6O — CID 89458974

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCc1cccc(-c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)c1
InChIInChI=1S/C30H26F2N6O/c1-19-3-2-4-22(11-19)26-8-6-24(16-34-26)35-29(39)28-25-13-21(5-7-27(25)36-37-28)23-12-20(14-33-15-23)17-38-10-9-30(31,32)18-38/h2-8,11-16H,9-10,17-18H2,1H3,(H,35,39)(H,36,37)
InChIKeyWDLRKONIBGJNME-UHFFFAOYSA-N
MW524.58 g/mol
LogP6.09
Rot. Bonds6

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89458974) has the molecular formula C30H26F2N6O and a molecular weight of 524.58 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89458974
Molecular FormulaC30H26F2N6O
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCc1cccc(-c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)c1
InChIInChI=1S/C30H26F2N6O/c1-19-3-2-4-22(11-19)26-8-6-24(16-34-26)35-29(39)28-25-13-21(5-7-27(25)36-37-28)23-12-20(14-33-15-23)17-38-10-9-30(31,32)18-38/h2-8,11-16H,9-10,17-18H2,1H3,(H,35,39)(H,36,37)
InChIKeyWDLRKONIBGJNME-UHFFFAOYSA-N
XLogP6.09
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89458974) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide is Cc1cccc(-c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)c1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is WDLRKONIBGJNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O/c1-19-3-2-4-22(11-19)26-8-6-24(16-34-26)35-29(39)28-25-13-21(5-7-27(25)36-37-28)23-12-20(14-33-15-23)17-38-10-9-30(31,32)18-38/h2-8,11-16H,9-10,17-18H2,1H3,(H,35,39)(H,36,37).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 524.58 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-methylphenyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89458974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).