2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide

C38H33F2N9O8S — CID 146290634

IUPAC2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide
SMILESCn1c(=O)n(-c2ccc(CC(NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(-c5cnc(C6CCOCC6)nc5)cc4)cc3F)C(=O)NO)cn2)c(=O)c2ccncc21
InChIInChI=1S/C38H33F2N9O8S/c1-48-32-20-41-11-8-26(32)37(52)49(38(48)53)33-7-2-21(17-42-33)14-31(36(51)46-54)45-35(50)27-15-29(40)30(16-28(27)39)47-58(55,56)25-5-3-22(4-6-25)24-18-43-34(44-19-24)23-9-12-57-13-10-23/h2-8,11,15-20,23,31,47,54H,9-10,12-14H2,1H3,(H,45,50)(H,46,51)
InChIKeyOEZPLACDJQRUKA-UHFFFAOYSA-N
MW813.80 g/mol
LogP2.76
Rot. Bonds11

About 2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide

2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide (PubChem CID 146290634) has the molecular formula C38H33F2N9O8S and a molecular weight of 813.80 g/mol. Its IUPAC name is 2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide
PubChem CID146290634
Molecular FormulaC38H33F2N9O8S
Molecular Weight813.80 g/mol
Exact Mass813.21
IUPAC Name2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide
SMILESCn1c(=O)n(-c2ccc(CC(NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(-c5cnc(C6CCOCC6)nc5)cc4)cc3F)C(=O)NO)cn2)c(=O)c2ccncc21
InChIInChI=1S/C38H33F2N9O8S/c1-48-32-20-41-11-8-26(32)37(52)49(38(48)53)33-7-2-21(17-42-33)14-31(36(51)46-54)45-35(50)27-15-29(40)30(16-28(27)39)47-58(55,56)25-5-3-22(4-6-25)24-18-43-34(44-19-24)23-9-12-57-13-10-23/h2-8,11,15-20,23,31,47,54H,9-10,12-14H2,1H3,(H,45,50)(H,46,51)
InChIKeyOEZPLACDJQRUKA-UHFFFAOYSA-N
XLogP2.76
TPSA229.39 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.80
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide?
The IUPAC name of 2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide (CID 146290634) is 2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide.
What is the SMILES notation for 2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide?
The canonical SMILES for 2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide is Cn1c(=O)n(-c2ccc(CC(NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(-c5cnc(C6CCOCC6)nc5)cc4)cc3F)C(=O)NO)cn2)c(=O)c2ccncc21.
What is the InChIKey of 2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide?
The InChIKey is OEZPLACDJQRUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F2N9O8S/c1-48-32-20-41-11-8-26(32)37(52)49(38(48)53)33-7-2-21(17-42-33)14-31(36(51)46-54)45-35(50)27-15-29(40)30(16-28(27)39)47-58(55,56)25-5-3-22(4-6-25)24-18-43-34(44-19-24)23-9-12-57-13-10-23/h2-8,11,15-20,23,31,47,54H,9-10,12-14H2,1H3,(H,45,50)(H,46,51).
What are the key properties of 2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide?
2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide has a molecular weight of 813.80 g/mol, XLogP of 2.76, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide is sourced from PubChem (CID 146290634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).