2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide

C25H22F3N7O2S2 — CID 70853967

IUPAC2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide
SMILESCC(C)c1nc(C2=CC(NS(=O)(=O)c3c(F)cccc3F)C(F)C=C2)c(-c2ccnc(Nc3ncc[nH]3)n2)s1
InChIInChI=1S/C25H22F3N7O2S2/c1-13(2)23-33-20(21(38-23)18-8-9-29-25(32-18)34-24-30-10-11-31-24)14-6-7-15(26)19(12-14)35-39(36,37)22-16(27)4-3-5-17(22)28/h3-13,15,19,35H,1-2H3,(H2,29,30,31,32,34)
InChIKeyVBYNTYXQGDGKKA-UHFFFAOYSA-N
MW573.63 g/mol
LogP5.11
Rot. Bonds8

About 2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide

2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide (PubChem CID 70853967) has the molecular formula C25H22F3N7O2S2 and a molecular weight of 573.63 g/mol. Its IUPAC name is 2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide
PubChem CID70853967
Molecular FormulaC25H22F3N7O2S2
Molecular Weight573.63 g/mol
Exact Mass573.12
IUPAC Name2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide
SMILESCC(C)c1nc(C2=CC(NS(=O)(=O)c3c(F)cccc3F)C(F)C=C2)c(-c2ccnc(Nc3ncc[nH]3)n2)s1
InChIInChI=1S/C25H22F3N7O2S2/c1-13(2)23-33-20(21(38-23)18-8-9-29-25(32-18)34-24-30-10-11-31-24)14-6-7-15(26)19(12-14)35-39(36,37)22-16(27)4-3-5-17(22)28/h3-13,15,19,35H,1-2H3,(H2,29,30,31,32,34)
InChIKeyVBYNTYXQGDGKKA-UHFFFAOYSA-N
XLogP5.11
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide (CID 70853967) is 2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide is CC(C)c1nc(C2=CC(NS(=O)(=O)c3c(F)cccc3F)C(F)C=C2)c(-c2ccnc(Nc3ncc[nH]3)n2)s1.
What is the InChIKey of 2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide?
The InChIKey is VBYNTYXQGDGKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2S2/c1-13(2)23-33-20(21(38-23)18-8-9-29-25(32-18)34-24-30-10-11-31-24)14-6-7-15(26)19(12-14)35-39(36,37)22-16(27)4-3-5-17(22)28/h3-13,15,19,35H,1-2H3,(H2,29,30,31,32,34).
What are the key properties of 2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide?
2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide has a molecular weight of 573.63 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[6-fluoro-3-[5-[2-(1H-imidazol-2-ylamino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide is sourced from PubChem (CID 70853967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).