7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide

C32H29F3N6O4S2 — CID 177379664

IUPAC7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide
SMILESO=C(CCCCCCNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1)NO
InChIInChI=1S/C32H29F3N6O4S2/c33-22-13-9-14-23(34)30(22)47(44,45)41-24-15-8-12-21(27(24)35)28-29(46-31(39-28)20-10-4-3-5-11-20)25-17-19-37-32(38-25)36-18-7-2-1-6-16-26(42)40-43/h3-5,8-15,17,19,41,43H,1-2,6-7,16,18H2,(H,40,42)(H,36,37,38)
InChIKeyZBUVKZFJRCJJKF-UHFFFAOYSA-N
MW682.75 g/mol
LogP7.02
Rot. Bonds14

About 7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide

7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide (PubChem CID 177379664) has the molecular formula C32H29F3N6O4S2 and a molecular weight of 682.75 g/mol. Its IUPAC name is 7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide
PubChem CID177379664
Molecular FormulaC32H29F3N6O4S2
Molecular Weight682.75 g/mol
Exact Mass682.16
IUPAC Name7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide
SMILESO=C(CCCCCCNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1)NO
InChIInChI=1S/C32H29F3N6O4S2/c33-22-13-9-14-23(34)30(22)47(44,45)41-24-15-8-12-21(27(24)35)28-29(46-31(39-28)20-10-4-3-5-11-20)25-17-19-37-32(38-25)36-18-7-2-1-6-16-26(42)40-43/h3-5,8-15,17,19,41,43H,1-2,6-7,16,18H2,(H,40,42)(H,36,37,38)
InChIKeyZBUVKZFJRCJJKF-UHFFFAOYSA-N
XLogP7.02
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.75
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide?
The IUPAC name of 7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide (CID 177379664) is 7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide?
The canonical SMILES for 7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide is O=C(CCCCCCNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1)NO.
What is the InChIKey of 7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide?
The InChIKey is ZBUVKZFJRCJJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O4S2/c33-22-13-9-14-23(34)30(22)47(44,45)41-24-15-8-12-21(27(24)35)28-29(46-31(39-28)20-10-4-3-5-11-20)25-17-19-37-32(38-25)36-18-7-2-1-6-16-26(42)40-43/h3-5,8-15,17,19,41,43H,1-2,6-7,16,18H2,(H,40,42)(H,36,37,38).
What are the key properties of 7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide?
7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide has a molecular weight of 682.75 g/mol, XLogP of 7.02, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide is sourced from PubChem (CID 177379664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).