N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide

C22H27F2N5O — CID 50846136

IUPACN-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide
SMILESO=C(NC1CCN(c2ccc(N3CCCCCC3)nn2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H27F2N5O/c23-18-6-5-16(15-19(18)24)22(30)25-17-9-13-29(14-10-17)21-8-7-20(26-27-21)28-11-3-1-2-4-12-28/h5-8,15,17H,1-4,9-14H2,(H,25,30)
InChIKeyMTEWERDGDDNSNP-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.53
Rot. Bonds4

About N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide

N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide (PubChem CID 50846136) has the molecular formula C22H27F2N5O and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide
PubChem CID50846136
Molecular FormulaC22H27F2N5O
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC NameN-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide
SMILESO=C(NC1CCN(c2ccc(N3CCCCCC3)nn2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H27F2N5O/c23-18-6-5-16(15-19(18)24)22(30)25-17-9-13-29(14-10-17)21-8-7-20(26-27-21)28-11-3-1-2-4-12-28/h5-8,15,17H,1-4,9-14H2,(H,25,30)
InChIKeyMTEWERDGDDNSNP-UHFFFAOYSA-N
XLogP3.53
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide (CID 50846136) is N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide is O=C(NC1CCN(c2ccc(N3CCCCCC3)nn2)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide?
The InChIKey is MTEWERDGDDNSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O/c23-18-6-5-16(15-19(18)24)22(30)25-17-9-13-29(14-10-17)21-8-7-20(26-27-21)28-11-3-1-2-4-12-28/h5-8,15,17H,1-4,9-14H2,(H,25,30).
What are the key properties of N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide?
N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide has a molecular weight of 415.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 50846136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).