N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide

C19H20F2N6O — CID 6539563

IUPACN-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide
SMILESCCN1CCC(C(=O)Nc2n[nH]c3nnc(-c4cccc(F)c4F)cc23)CC1
InChIInChI=1S/C19H20F2N6O/c1-2-27-8-6-11(7-9-27)19(28)22-17-13-10-15(23-25-18(13)26-24-17)12-4-3-5-14(20)16(12)21/h3-5,10-11H,2,6-9H2,1H3,(H2,22,24,25,26,28)
InChIKeyXMLJBPQUTWBABY-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.97
Rot. Bonds4

About N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide

N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide (PubChem CID 6539563) has the molecular formula C19H20F2N6O and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide
PubChem CID6539563
Molecular FormulaC19H20F2N6O
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC NameN-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide
SMILESCCN1CCC(C(=O)Nc2n[nH]c3nnc(-c4cccc(F)c4F)cc23)CC1
InChIInChI=1S/C19H20F2N6O/c1-2-27-8-6-11(7-9-27)19(28)22-17-13-10-15(23-25-18(13)26-24-17)12-4-3-5-14(20)16(12)21/h3-5,10-11H,2,6-9H2,1H3,(H2,22,24,25,26,28)
InChIKeyXMLJBPQUTWBABY-UHFFFAOYSA-N
XLogP2.97
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide?
The IUPAC name of N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide (CID 6539563) is N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide.
What is the SMILES notation for N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide?
The canonical SMILES for N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide is CCN1CCC(C(=O)Nc2n[nH]c3nnc(-c4cccc(F)c4F)cc23)CC1.
What is the InChIKey of N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide?
The InChIKey is XMLJBPQUTWBABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O/c1-2-27-8-6-11(7-9-27)19(28)22-17-13-10-15(23-25-18(13)26-24-17)12-4-3-5-14(20)16(12)21/h3-5,10-11H,2,6-9H2,1H3,(H2,22,24,25,26,28).
What are the key properties of N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide?
N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-1-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 6539563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).