2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide

C26H29F3N4O4 — CID 71581791

IUPAC2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(OC(F)F)cc4F)CC3)cc2c1C
InChIInChI=1S/C26H29F3N4O4/c1-16-19(24(34)30-9-12-36-2)5-6-23-21(16)15-33(31-23)14-17-7-10-32(11-8-17)25(35)20-4-3-18(13-22(20)27)37-26(28)29/h3-6,13,15,17,26H,7-12,14H2,1-2H3,(H,30,34)
InChIKeySZOZHEUIIYBBOT-UHFFFAOYSA-N
MW518.54 g/mol
LogP4.01
Rot. Bonds9

About 2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide

2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (PubChem CID 71581791) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
PubChem CID71581791
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Name2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(OC(F)F)cc4F)CC3)cc2c1C
InChIInChI=1S/C26H29F3N4O4/c1-16-19(24(34)30-9-12-36-2)5-6-23-21(16)15-33(31-23)14-17-7-10-32(11-8-17)25(35)20-4-3-18(13-22(20)27)37-26(28)29/h3-6,13,15,17,26H,7-12,14H2,1-2H3,(H,30,34)
InChIKeySZOZHEUIIYBBOT-UHFFFAOYSA-N
XLogP4.01
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The IUPAC name of 2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (CID 71581791) is 2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.
What is the SMILES notation for 2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The canonical SMILES for 2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is COCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(OC(F)F)cc4F)CC3)cc2c1C.
What is the InChIKey of 2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The InChIKey is SZOZHEUIIYBBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-16-19(24(34)30-9-12-36-2)5-6-23-21(16)15-33(31-23)14-17-7-10-32(11-8-17)25(35)20-4-3-18(13-22(20)27)37-26(28)29/h3-6,13,15,17,26H,7-12,14H2,1-2H3,(H,30,34).
What are the key properties of 2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(difluoromethoxy)-2-fluorobenzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is sourced from PubChem (CID 71581791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).