5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide

C28H30F2N8O — CID 89450403

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC1
InChIInChI=1S/C28H30F2N8O/c1-36-8-10-38(11-9-36)25-5-3-22(16-32-25)33-27(39)26-23-13-20(2-4-24(23)34-35-26)21-12-19(14-31-15-21)17-37-7-6-28(29,30)18-37/h2-5,12-16H,6-11,17-18H2,1H3,(H,33,39)(H,34,35)
InChIKeyVEGYHVAUPWTKCC-UHFFFAOYSA-N
MW532.60 g/mol
LogP3.87
Rot. Bonds6

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89450403) has the molecular formula C28H30F2N8O and a molecular weight of 532.60 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89450403
Molecular FormulaC28H30F2N8O
Molecular Weight532.60 g/mol
Exact Mass532.25
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC1
InChIInChI=1S/C28H30F2N8O/c1-36-8-10-38(11-9-36)25-5-3-22(16-32-25)33-27(39)26-23-13-20(2-4-24(23)34-35-26)21-12-19(14-31-15-21)17-37-7-6-28(29,30)18-37/h2-5,12-16H,6-11,17-18H2,1H3,(H,33,39)(H,34,35)
InChIKeyVEGYHVAUPWTKCC-UHFFFAOYSA-N
XLogP3.87
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89450403) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is VEGYHVAUPWTKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O/c1-36-8-10-38(11-9-36)25-5-3-22(16-32-25)33-27(39)26-23-13-20(2-4-24(23)34-35-26)21-12-19(14-31-15-21)17-37-7-6-28(29,30)18-37/h2-5,12-16H,6-11,17-18H2,1H3,(H,33,39)(H,34,35).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).