5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

C27H30F2N6O5S — CID 118350505

IUPAC5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc5c(c4)NC(N)O5)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1
InChIInChI=1S/C27H30F2N6O5S/c1-27(4-5-27)16-39-24-22(14-31-35(25(24)36)20-12-18(28)11-19(29)13-20)33-6-8-34(9-7-33)41(37,38)15-17-2-3-23-21(10-17)32-26(30)40-23/h2-3,10-14,26,32H,4-9,15-16,30H2,1H3
InChIKeyVTVTYVNQERTTHB-UHFFFAOYSA-N
MW588.64 g/mol
LogP2.39
Rot. Bonds8

About 5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (PubChem CID 118350505) has the molecular formula C27H30F2N6O5S and a molecular weight of 588.64 g/mol. Its IUPAC name is 5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
PubChem CID118350505
Molecular FormulaC27H30F2N6O5S
Molecular Weight588.64 g/mol
Exact Mass588.20
IUPAC Name5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc5c(c4)NC(N)O5)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1
InChIInChI=1S/C27H30F2N6O5S/c1-27(4-5-27)16-39-24-22(14-31-35(25(24)36)20-12-18(28)11-19(29)13-20)33-6-8-34(9-7-33)41(37,38)15-17-2-3-23-21(10-17)32-26(30)40-23/h2-3,10-14,26,32H,4-9,15-16,30H2,1H3
InChIKeyVTVTYVNQERTTHB-UHFFFAOYSA-N
XLogP2.39
TPSA132.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The IUPAC name of 5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (CID 118350505) is 5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The canonical SMILES for 5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc5c(c4)NC(N)O5)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1.
What is the InChIKey of 5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The InChIKey is VTVTYVNQERTTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O5S/c1-27(4-5-27)16-39-24-22(14-31-35(25(24)36)20-12-18(28)11-19(29)13-20)33-6-8-34(9-7-33)41(37,38)15-17-2-3-23-21(10-17)32-26(30)40-23/h2-3,10-14,26,32H,4-9,15-16,30H2,1H3.
What are the key properties of 5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one has a molecular weight of 588.64 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-amino-2,3-dihydro-1,3-benzoxazol-5-yl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 118350505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).