2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide

C40H41F2N9O6S — CID 144837513

IUPAC2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide
SMILESCCC(CCOC)c1ncc(-c2ccc(SNc3cc(F)c(C(=O)NC(Cc4ccc(N(C)C(=O)N(C)c5cnccc5C=O)nc4)C(=O)NO)cc3F)cc2)cn1
InChIInChI=1S/C40H41F2N9O6S/c1-5-25(13-15-57-4)37-45-20-28(21-46-37)26-7-9-29(10-8-26)58-49-33-18-31(41)30(17-32(33)42)38(53)47-34(39(54)48-56)16-24-6-11-36(44-19-24)51(3)40(55)50(2)35-22-43-14-12-27(35)23-52/h6-12,14,17-23,25,34,49,56H,5,13,15-16H2,1-4H3,(H,47,53)(H,48,54)
InChIKeyCUDYOQAIGUNUKR-UHFFFAOYSA-N
MW813.89 g/mol
LogP6.21
Rot. Bonds17

About 2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide

2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide (PubChem CID 144837513) has the molecular formula C40H41F2N9O6S and a molecular weight of 813.89 g/mol. Its IUPAC name is 2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide
PubChem CID144837513
Molecular FormulaC40H41F2N9O6S
Molecular Weight813.89 g/mol
Exact Mass813.29
IUPAC Name2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide
SMILESCCC(CCOC)c1ncc(-c2ccc(SNc3cc(F)c(C(=O)NC(Cc4ccc(N(C)C(=O)N(C)c5cnccc5C=O)nc4)C(=O)NO)cc3F)cc2)cn1
InChIInChI=1S/C40H41F2N9O6S/c1-5-25(13-15-57-4)37-45-20-28(21-46-37)26-7-9-29(10-8-26)58-49-33-18-31(41)30(17-32(33)42)38(53)47-34(39(54)48-56)16-24-6-11-36(44-19-24)51(3)40(55)50(2)35-22-43-14-12-27(35)23-52/h6-12,14,17-23,25,34,49,56H,5,13,15-16H2,1-4H3,(H,47,53)(H,48,54)
InChIKeyCUDYOQAIGUNUKR-UHFFFAOYSA-N
XLogP6.21
TPSA191.87 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.89
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide?
The IUPAC name of 2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide (CID 144837513) is 2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide.
What is the SMILES notation for 2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide?
The canonical SMILES for 2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide is CCC(CCOC)c1ncc(-c2ccc(SNc3cc(F)c(C(=O)NC(Cc4ccc(N(C)C(=O)N(C)c5cnccc5C=O)nc4)C(=O)NO)cc3F)cc2)cn1.
What is the InChIKey of 2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide?
The InChIKey is CUDYOQAIGUNUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F2N9O6S/c1-5-25(13-15-57-4)37-45-20-28(21-46-37)26-7-9-29(10-8-26)58-49-33-18-31(41)30(17-32(33)42)38(53)47-34(39(54)48-56)16-24-6-11-36(44-19-24)51(3)40(55)50(2)35-22-43-14-12-27(35)23-52/h6-12,14,17-23,25,34,49,56H,5,13,15-16H2,1-4H3,(H,47,53)(H,48,54).
What are the key properties of 2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide?
2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide has a molecular weight of 813.89 g/mol, XLogP of 6.21, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[3-[6-[[(4-formyl-3-pyridinyl)-methylcarbamoyl]-methylamino]-3-pyridinyl]-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[[4-[2-(1-methoxypentan-3-yl)pyrimidin-5-yl]phenyl]sulfanylamino]benzamide is sourced from PubChem (CID 144837513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).