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

C17H20F2N6OS — CID 176723735

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

(1S)-2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide (PubChem CID 176723735) has the molecular formula C17H20F2N6OS and a molecular weight of 394.45 g/mol. Its IUPAC name is (1S)-2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 176723735
• Molecular Formula: C17H20F2N6OS
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.14
• IUPAC Name: (1S)-2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide
• SMILES: Cc1cc(Nc2ncc(C)c(N3CC(C)(NC(=O)[C@@H]4CC4(F)F)C3)n2)sn1
• InChI: InChI=1S/C17H20F2N6OS/c1-9-6-20-15(21-12-4-10(2)24-27-12)22-13(9)25-7-16(3,8-25)23-14(26)11-5-17(11,18)19/h4,6,11H,5,7-8H2,1-3H3,(H,23,26)(H,20,21,22)/t11-/m0/s1
• InChIKey: KXUALQCHCQTFRV-NSHDSACASA-N
• XLogP: 2.64
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1S)-2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide (CID 176723735) is (1S)-2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for (1S)-2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide is Cc1cc(Nc2ncc(C)c(N3CC(C)(NC(=O)[C@@H]4CC4(F)F)C3)n2)sn1.

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

The InChIKey is KXUALQCHCQTFRV-NSHDSACASA-N. The full InChI is InChI=1S/C17H20F2N6OS/c1-9-6-20-15(21-12-4-10(2)24-27-12)22-13(9)25-7-16(3,8-25)23-14(26)11-5-17(11,18)19/h4,6,11H,5,7-8H2,1-3H3,(H,23,26)(H,20,21,22)/t11-/m0/s1.

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

(1S)-2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 176723735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).