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

C30H33F3N6O4S2 — CID 177379663

IUPAC7-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
InChIInChI=1S/C30H33F3N6O4S2/c1-30(2,3)28-37-25(18-10-8-13-21(24(18)33)39-45(42,43)27-19(31)11-9-12-20(27)32)26(44-28)22-15-17-35-29(36-22)34-16-7-5-4-6-14-23(40)38-41/h8-13,15,17,39,41H,4-7,14,16H2,1-3H3,(H,38,40)(H,34,35,36)
InChIKeyWQXODHHFTYPTME-UHFFFAOYSA-N
MW662.76 g/mol
LogP6.65
Rot. Bonds13

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

7-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide (PubChem CID 177379663) has the molecular formula C30H33F3N6O4S2 and a molecular weight of 662.76 g/mol. Its IUPAC name is 7-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide
PubChem CID177379663
Molecular FormulaC30H33F3N6O4S2
Molecular Weight662.76 g/mol
Exact Mass662.20
IUPAC Name7-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
InChIInChI=1S/C30H33F3N6O4S2/c1-30(2,3)28-37-25(18-10-8-13-21(24(18)33)39-45(42,43)27-19(31)11-9-12-20(27)32)26(44-28)22-15-17-35-29(36-22)34-16-7-5-4-6-14-23(40)38-41/h8-13,15,17,39,41H,4-7,14,16H2,1-3H3,(H,38,40)(H,34,35,36)
InChIKeyWQXODHHFTYPTME-UHFFFAOYSA-N
XLogP6.65
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 56.65
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-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide?
The IUPAC name of 7-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide (CID 177379663) is 7-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide?
The canonical SMILES for 7-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide is CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1.
What is the InChIKey of 7-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide?
The InChIKey is WQXODHHFTYPTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O4S2/c1-30(2,3)28-37-25(18-10-8-13-21(24(18)33)39-45(42,43)27-19(31)11-9-12-20(27)32)26(44-28)22-15-17-35-29(36-22)34-16-7-5-4-6-14-23(40)38-41/h8-13,15,17,39,41H,4-7,14,16H2,1-3H3,(H,38,40)(H,34,35,36).
What are the key properties of 7-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide?
7-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide has a molecular weight of 662.76 g/mol, XLogP of 6.65, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-hydroxyheptanamide is sourced from PubChem (CID 177379663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).