5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide

C27H25F2N5O3 — CID 89450509

IUPAC5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12
InChIInChI=1S/C27H25F2N5O3/c28-27(29)5-7-34(8-6-27)16-17-11-19(15-30-14-17)18-1-3-22-21(12-18)25(33-32-22)26(35)31-20-2-4-23-24(13-20)37-10-9-36-23/h1-4,11-15H,5-10,16H2,(H,31,35)(H,32,33)
InChIKeyZKTSJONZNXOACF-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.88
Rot. Bonds5

About 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide (PubChem CID 89450509) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide
PubChem CID89450509
Molecular FormulaC27H25F2N5O3
Molecular Weight505.53 g/mol
Exact Mass505.19
IUPAC Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12
InChIInChI=1S/C27H25F2N5O3/c28-27(29)5-7-34(8-6-27)16-17-11-19(15-30-14-17)18-1-3-22-21(12-18)25(33-32-22)26(35)31-20-2-4-23-24(13-20)37-10-9-36-23/h1-4,11-15H,5-10,16H2,(H,31,35)(H,32,33)
InChIKeyZKTSJONZNXOACF-UHFFFAOYSA-N
XLogP4.88
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide (CID 89450509) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12.
What is the InChIKey of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide?
The InChIKey is ZKTSJONZNXOACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c28-27(29)5-7-34(8-6-27)16-17-11-19(15-30-14-17)18-1-3-22-21(12-18)25(33-32-22)26(35)31-20-2-4-23-24(13-20)37-10-9-36-23/h1-4,11-15H,5-10,16H2,(H,31,35)(H,32,33).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).