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

C29H32F2N8O — CID 89450415

IUPAC5-[5-[(4,4-difluoropiperidin-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)CC6)c5)cc34)cn2)CC1
InChIInChI=1S/C29H32F2N8O/c1-37-10-12-39(13-11-37)26-5-3-23(18-33-26)34-28(40)27-24-15-21(2-4-25(24)35-36-27)22-14-20(16-32-17-22)19-38-8-6-29(30,31)7-9-38/h2-5,14-18H,6-13,19H2,1H3,(H,34,40)(H,35,36)
InChIKeyVUKHUDOPISCEJL-UHFFFAOYSA-N
MW546.63 g/mol
LogP4.26
Rot. Bonds6

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

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89450415) has the molecular formula C29H32F2N8O and a molecular weight of 546.63 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-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)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89450415
Molecular FormulaC29H32F2N8O
Molecular Weight546.63 g/mol
Exact Mass546.27
IUPAC Name5-[5-[(4,4-difluoropiperidin-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)CC6)c5)cc34)cn2)CC1
InChIInChI=1S/C29H32F2N8O/c1-37-10-12-39(13-11-37)26-5-3-23(18-33-26)34-28(40)27-24-15-21(2-4-25(24)35-36-27)22-14-20(16-32-17-22)19-38-8-6-29(30,31)7-9-38/h2-5,14-18H,6-13,19H2,1H3,(H,34,40)(H,35,36)
InChIKeyVUKHUDOPISCEJL-UHFFFAOYSA-N
XLogP4.26
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.26
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)-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)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89450415) is 5-[5-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-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)-3-pyridinyl]-1H-indazole-3-carboxamide is CN1CCN(c2ccc(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)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is VUKHUDOPISCEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O/c1-37-10-12-39(13-11-37)26-5-3-23(18-33-26)34-28(40)27-24-15-21(2-4-25(24)35-36-27)22-14-20(16-32-17-22)19-38-8-6-29(30,31)7-9-38/h2-5,14-18H,6-13,19H2,1H3,(H,34,40)(H,35,36).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 4.26, 6 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)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).