3,3-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide

C20H27F2N7OS — CID 176723798

About 3,3-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide

3,3-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide (PubChem CID 176723798) has the molecular formula C20H27F2N7OS and a molecular weight of 451.55 g/mol. Its IUPAC name is 3,3-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 3,3-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 176723798
• Molecular Formula: C20H27F2N7OS
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.20
• IUPAC Name: 3,3-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide
• SMILES: Cc1cc(Nc2ncc(C)c(N3CC(C)(CNC(=O)C4CCNCC4(F)F)C3)n2)sn1
• InChI: InChI=1S/C20H27F2N7OS/c1-12-7-24-18(26-15-6-13(2)28-31-15)27-16(12)29-10-19(3,11-29)8-25-17(30)14-4-5-23-9-20(14,21)22/h6-7,14,23H,4-5,8-11H2,1-3H3,(H,25,30)(H,24,26,27)
• InChIKey: VNJRETUECCHAHI-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of 3,3-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide (CID 176723798) is 3,3-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for 3,3-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for 3,3-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide is Cc1cc(Nc2ncc(C)c(N3CC(C)(CNC(=O)C4CCNCC4(F)F)C3)n2)sn1.

What is the InChIKey of 3,3-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide?

The InChIKey is VNJRETUECCHAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N7OS/c1-12-7-24-18(26-15-6-13(2)28-31-15)27-16(12)29-10-19(3,11-29)8-25-17(30)14-4-5-23-9-20(14,21)22/h6-7,14,23H,4-5,8-11H2,1-3H3,(H,25,30)(H,24,26,27).

What are the key properties of 3,3-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide?

3,3-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 176723798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).