N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide

C20H20F2N4O3 — CID 163380323

IUPACN-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cccnn3)cc2c1C(=O)NC1CCNCC1(F)F
InChIInChI=1S/C20H20F2N4O3/c1-12-18(19(27)25-17-6-8-23-11-20(17,21)22)15-9-14(4-5-16(15)29-12)28-10-13-3-2-7-24-26-13/h2-5,7,9,17,23H,6,8,10-11H2,1H3,(H,25,27)
InChIKeyJVZQJZWZLBONDC-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.84
Rot. Bonds5

About N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide

N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide (PubChem CID 163380323) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide
PubChem CID163380323
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC NameN-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cccnn3)cc2c1C(=O)NC1CCNCC1(F)F
InChIInChI=1S/C20H20F2N4O3/c1-12-18(19(27)25-17-6-8-23-11-20(17,21)22)15-9-14(4-5-16(15)29-12)28-10-13-3-2-7-24-26-13/h2-5,7,9,17,23H,6,8,10-11H2,1H3,(H,25,27)
InChIKeyJVZQJZWZLBONDC-UHFFFAOYSA-N
XLogP2.84
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide?
The IUPAC name of N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide (CID 163380323) is N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3cccnn3)cc2c1C(=O)NC1CCNCC1(F)F.
What is the InChIKey of N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide?
The InChIKey is JVZQJZWZLBONDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-12-18(19(27)25-17-6-8-23-11-20(17,21)22)15-9-14(4-5-16(15)29-12)28-10-13-3-2-7-24-26-13/h2-5,7,9,17,23H,6,8,10-11H2,1H3,(H,25,27).
What are the key properties of N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide?
N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide has a molecular weight of 402.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-(pyridazin-3-ylmethoxy)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).