2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

C32H22F3N7O2S — CID 42634497

IUPAC2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cc(F)cc(N4CCCC4=O)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C32H22F3N7O2S/c33-19-15-21(17-22(16-19)41-11-3-8-26(41)43)38-31-36-10-9-25(39-31)29-28(40-32-42(29)12-13-45-32)18-4-1-5-20(14-18)37-30(44)27-23(34)6-2-7-24(27)35/h1-2,4-7,9-10,12-17H,3,8,11H2,(H,37,44)(H,36,38,39)
InChIKeyNUVOVCIXEDQDLG-UHFFFAOYSA-N
MW625.64 g/mol
LogP7.06
Rot. Bonds7

About 2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 42634497) has the molecular formula C32H22F3N7O2S and a molecular weight of 625.64 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
PubChem CID42634497
Molecular FormulaC32H22F3N7O2S
Molecular Weight625.64 g/mol
Exact Mass625.15
IUPAC Name2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cc(F)cc(N4CCCC4=O)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C32H22F3N7O2S/c33-19-15-21(17-22(16-19)41-11-3-8-26(41)43)38-31-36-10-9-25(39-31)29-28(40-32-42(29)12-13-45-32)18-4-1-5-20(14-18)37-30(44)27-23(34)6-2-7-24(27)35/h1-2,4-7,9-10,12-17H,3,8,11H2,(H,37,44)(H,36,38,39)
InChIKeyNUVOVCIXEDQDLG-UHFFFAOYSA-N
XLogP7.06
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 42634497) is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cc(F)cc(N4CCCC4=O)c3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The InChIKey is NUVOVCIXEDQDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3N7O2S/c33-19-15-21(17-22(16-19)41-11-3-8-26(41)43)38-31-36-10-9-25(39-31)29-28(40-32-42(29)12-13-45-32)18-4-1-5-20(14-18)37-30(44)27-23(34)6-2-7-24(27)35/h1-2,4-7,9-10,12-17H,3,8,11H2,(H,37,44)(H,36,38,39).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 625.64 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 42634497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).