3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide

C25H32F2N6O4S — CID 178166911

IUPAC3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide
SMILESCOCCN1[C@@H](C)CN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c(-c4ccc(C(F)F)nn4)noc23)C[C@@H]1C
InChIInChI=1S/C25H32F2N6O4S/c1-15-13-32(14-16(2)33(15)9-10-36-4)21-12-17(38(34,35)31-25(3)7-8-25)11-18-22(30-37-23(18)21)19-5-6-20(24(26)27)29-28-19/h5-6,11-12,15-16,24,31H,7-10,13-14H2,1-4H3/t15-,16-/m0/s1
InChIKeyNLEDJHZMRVOKTP-HOTGVXAUSA-N
MW550.63 g/mol
LogP3.60
Rot. Bonds9

About 3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide

3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide (PubChem CID 178166911) has the molecular formula C25H32F2N6O4S and a molecular weight of 550.63 g/mol. Its IUPAC name is 3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide
PubChem CID178166911
Molecular FormulaC25H32F2N6O4S
Molecular Weight550.63 g/mol
Exact Mass550.22
IUPAC Name3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide
SMILESCOCCN1[C@@H](C)CN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c(-c4ccc(C(F)F)nn4)noc23)C[C@@H]1C
InChIInChI=1S/C25H32F2N6O4S/c1-15-13-32(14-16(2)33(15)9-10-36-4)21-12-17(38(34,35)31-25(3)7-8-25)11-18-22(30-37-23(18)21)19-5-6-20(24(26)27)29-28-19/h5-6,11-12,15-16,24,31H,7-10,13-14H2,1-4H3/t15-,16-/m0/s1
InChIKeyNLEDJHZMRVOKTP-HOTGVXAUSA-N
XLogP3.60
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide?
The IUPAC name of 3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide (CID 178166911) is 3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide is COCCN1[C@@H](C)CN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c(-c4ccc(C(F)F)nn4)noc23)C[C@@H]1C.
What is the InChIKey of 3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide?
The InChIKey is NLEDJHZMRVOKTP-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H32F2N6O4S/c1-15-13-32(14-16(2)33(15)9-10-36-4)21-12-17(38(34,35)31-25(3)7-8-25)11-18-22(30-37-23(18)21)19-5-6-20(24(26)27)29-28-19/h5-6,11-12,15-16,24,31H,7-10,13-14H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of 3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide?
3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide has a molecular weight of 550.63 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethyl)pyridazin-3-yl]-7-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-1,2-benzoxazole-5-sulfonamide is sourced from PubChem (CID 178166911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).