2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide

C20H17ClF3N5OS — CID 118289476

IUPAC2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide
SMILESCc1ncsc1C(CNC(=O)c1cc(-c2ncc(F)cn2)ccc1Cl)N1CC(F)(F)C1
InChIInChI=1S/C20H17ClF3N5OS/c1-11-17(31-10-28-11)16(29-8-20(23,24)9-29)7-27-19(30)14-4-12(2-3-15(14)21)18-25-5-13(22)6-26-18/h2-6,10,16H,7-9H2,1H3,(H,27,30)
InChIKeyDOZGVHRCRSEOLO-UHFFFAOYSA-N
MW467.90 g/mol
LogP4.12
Rot. Bonds6

About 2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide

2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide (PubChem CID 118289476) has the molecular formula C20H17ClF3N5OS and a molecular weight of 467.90 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide
PubChem CID118289476
Molecular FormulaC20H17ClF3N5OS
Molecular Weight467.90 g/mol
Exact Mass467.08
IUPAC Name2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide
SMILESCc1ncsc1C(CNC(=O)c1cc(-c2ncc(F)cn2)ccc1Cl)N1CC(F)(F)C1
InChIInChI=1S/C20H17ClF3N5OS/c1-11-17(31-10-28-11)16(29-8-20(23,24)9-29)7-27-19(30)14-4-12(2-3-15(14)21)18-25-5-13(22)6-26-18/h2-6,10,16H,7-9H2,1H3,(H,27,30)
InChIKeyDOZGVHRCRSEOLO-UHFFFAOYSA-N
XLogP4.12
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.90
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 144898628
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide?
The IUPAC name of 2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide (CID 118289476) is 2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide is Cc1ncsc1C(CNC(=O)c1cc(-c2ncc(F)cn2)ccc1Cl)N1CC(F)(F)C1.
What is the InChIKey of 2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide?
The InChIKey is DOZGVHRCRSEOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5OS/c1-11-17(31-10-28-11)16(29-8-20(23,24)9-29)7-27-19(30)14-4-12(2-3-15(14)21)18-25-5-13(22)6-26-18/h2-6,10,16H,7-9H2,1H3,(H,27,30).
What are the key properties of 2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide?
2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide has a molecular weight of 467.90 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide is sourced from PubChem (CID 118289476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).