N-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C26H27F2N7O2 — CID 168988222

IUPACN-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC(C)n1ncc2c(N3CCC(N)CC3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21
InChIInChI=1S/C26H27F2N7O2/c1-15(2)34-22-8-6-20(24(17(22)14-30-34)33-12-10-16(29)11-13-33)31-26(37)21-7-9-23(36)35(32-21)25-18(27)4-3-5-19(25)28/h3-9,14-16H,10-13,29H2,1-2H3,(H,31,37)
InChIKeyGLNANDVTMMTXKU-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.62
Rot. Bonds5

About N-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988222) has the molecular formula C26H27F2N7O2 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID168988222
Molecular FormulaC26H27F2N7O2
Molecular Weight507.55 g/mol
Exact Mass507.22
IUPAC NameN-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC(C)n1ncc2c(N3CCC(N)CC3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21
InChIInChI=1S/C26H27F2N7O2/c1-15(2)34-22-8-6-20(24(17(22)14-30-34)33-12-10-16(29)11-13-33)31-26(37)21-7-9-23(36)35(32-21)25-18(27)4-3-5-19(25)28/h3-9,14-16H,10-13,29H2,1-2H3,(H,31,37)
InChIKeyGLNANDVTMMTXKU-UHFFFAOYSA-N
XLogP3.62
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988222) is N-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is CC(C)n1ncc2c(N3CCC(N)CC3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21.
What is the InChIKey of N-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is GLNANDVTMMTXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O2/c1-15(2)34-22-8-6-20(24(17(22)14-30-34)33-12-10-16(29)11-13-33)31-26(37)21-7-9-23(36)35(32-21)25-18(27)4-3-5-19(25)28/h3-9,14-16H,10-13,29H2,1-2H3,(H,31,37).
What are the key properties of N-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 507.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminopiperidin-1-yl)-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).