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

C30H34F2N8O — CID 89458635

IUPAC5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)CC6)c5)cc34)cn2)CC1
InChIInChI=1S/C30H34F2N8O/c1-38-10-12-40(13-11-38)20-25-4-3-24(18-34-25)35-29(41)28-26-15-22(2-5-27(26)36-37-28)23-14-21(16-33-17-23)19-39-8-6-30(31,32)7-9-39/h2-5,14-18H,6-13,19-20H2,1H3,(H,35,41)(H,36,37)
InChIKeyFTFVJXAVGVVFBN-UHFFFAOYSA-N
MW560.65 g/mol
LogP4.25
Rot. Bonds7

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

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89458635) has the molecular formula C30H34F2N8O and a molecular weight of 560.65 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89458635
Molecular FormulaC30H34F2N8O
Molecular Weight560.65 g/mol
Exact Mass560.28
IUPAC Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)CC6)c5)cc34)cn2)CC1
InChIInChI=1S/C30H34F2N8O/c1-38-10-12-40(13-11-38)20-25-4-3-24(18-34-25)35-29(41)28-26-15-22(2-5-27(26)36-37-28)23-14-21(16-33-17-23)19-39-8-6-30(31,32)7-9-39/h2-5,14-18H,6-13,19-20H2,1H3,(H,35,41)(H,36,37)
InChIKeyFTFVJXAVGVVFBN-UHFFFAOYSA-N
XLogP4.25
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89458635) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)CC6)c5)cc34)cn2)CC1.
What is the InChIKey of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is FTFVJXAVGVVFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O/c1-38-10-12-40(13-11-38)20-25-4-3-24(18-34-25)35-29(41)28-26-15-22(2-5-27(26)36-37-28)23-14-21(16-33-17-23)19-39-8-6-30(31,32)7-9-39/h2-5,14-18H,6-13,19-20H2,1H3,(H,35,41)(H,36,37).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 560.65 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89458635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).