N-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C29H22F4N6O2S2 — CID 154954619

IUPACN-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nc(-c3ccc(F)cn3)sc2-c2ccnc(NC3CCCC3)n2)c1F)c1c(F)cccc1F
InChIInChI=1S/C29H22F4N6O2S2/c30-16-11-12-23(35-15-16)28-38-25(26(42-28)22-13-14-34-29(37-22)36-17-5-1-2-6-17)18-7-3-10-21(24(18)33)39-43(40,41)27-19(31)8-4-9-20(27)32/h3-4,7-15,17,39H,1-2,5-6H2,(H,34,36,37)
InChIKeyYMLYKUSQBUDSSY-UHFFFAOYSA-N
MW626.66 g/mol
LogP7.04
Rot. Bonds8

About N-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 154954619) has the molecular formula C29H22F4N6O2S2 and a molecular weight of 626.66 g/mol. Its IUPAC name is N-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID154954619
Molecular FormulaC29H22F4N6O2S2
Molecular Weight626.66 g/mol
Exact Mass626.12
IUPAC NameN-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nc(-c3ccc(F)cn3)sc2-c2ccnc(NC3CCCC3)n2)c1F)c1c(F)cccc1F
InChIInChI=1S/C29H22F4N6O2S2/c30-16-11-12-23(35-15-16)28-38-25(26(42-28)22-13-14-34-29(37-22)36-17-5-1-2-6-17)18-7-3-10-21(24(18)33)39-43(40,41)27-19(31)8-4-9-20(27)32/h3-4,7-15,17,39H,1-2,5-6H2,(H,34,36,37)
InChIKeyYMLYKUSQBUDSSY-UHFFFAOYSA-N
XLogP7.04
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 154954619) is N-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is O=S(=O)(Nc1cccc(-c2nc(-c3ccc(F)cn3)sc2-c2ccnc(NC3CCCC3)n2)c1F)c1c(F)cccc1F.
What is the InChIKey of N-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is YMLYKUSQBUDSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N6O2S2/c30-16-11-12-23(35-15-16)28-38-25(26(42-28)22-13-14-34-29(37-22)36-17-5-1-2-6-17)18-7-3-10-21(24(18)33)39-43(40,41)27-19(31)8-4-9-20(27)32/h3-4,7-15,17,39H,1-2,5-6H2,(H,34,36,37).
What are the key properties of N-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 626.66 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 154954619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).