cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone

C23H21F2N5O3S — CID 160961459

About cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone

cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone (PubChem CID 160961459) has the molecular formula C23H21F2N5O3S and a molecular weight of 485.52 g/mol. Its IUPAC name is cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone
• PubChem CID: 160961459
• Molecular Formula: C23H21F2N5O3S
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.13
• IUPAC Name: cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone
• SMILES: O=C(c1cc2sc(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)nc2[nH]1)C1CCC1
• InChI: InChI=1S/C23H21F2N5O3S/c24-14-6-13(7-15(25)8-14)18-4-5-26-30(18)23(32)29-10-16(11-29)33-22-28-21-19(34-22)9-17(27-21)20(31)12-2-1-3-12/h5-9,12,16,18,27H,1-4,10-11H2/t18-/m0/s1
• InChIKey: SXBIAYUKBFUHLY-SFHVURJKSA-N
• XLogP: 4.50
• TPSA: 90.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone?

The IUPAC name of cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone (CID 160961459) is cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone.

What is the SMILES notation for cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone?

The canonical SMILES for cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone is O=C(c1cc2sc(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)nc2[nH]1)C1CCC1.

What is the InChIKey of cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone?

The InChIKey is SXBIAYUKBFUHLY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21F2N5O3S/c24-14-6-13(7-15(25)8-14)18-4-5-26-30(18)23(32)29-10-16(11-29)33-22-28-21-19(34-22)9-17(27-21)20(31)12-2-1-3-12/h5-9,12,16,18,27H,1-4,10-11H2/t18-/m0/s1.

What are the key properties of cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone?

cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone has a molecular weight of 485.52 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone is sourced from PubChem (CID 160961459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).