tert-butyl N-[6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-propylcarbamate

C26H30F3N5O4 — CID 158421726

About tert-butyl N-[6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-propylcarbamate

tert-butyl N-[6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-propylcarbamate (PubChem CID 158421726) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is tert-butyl N-[6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-propylcarbamate
• PubChem CID: 158421726
• Molecular Formula: C26H30F3N5O4
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.22
• IUPAC Name: tert-butyl N-[6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-propylcarbamate
• SMILES: CCCN(C(=O)OC(C)(C)C)c1ccc(F)c(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)n1
• InChI: InChI=1S/C26H30F3N5O4/c1-5-10-33(25(36)38-26(2,3)4)22-7-6-20(29)23(31-22)37-19-14-32(15-19)24(35)34-21(8-9-30-34)16-11-17(27)13-18(28)12-16/h6-7,9,11-13,19,21H,5,8,10,14-15H2,1-4H3/t21-/m0/s1
• InChIKey: JAZCMMAZHKKONL-NRFANRHFSA-N
• XLogP: 5.27
• TPSA: 87.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-propylcarbamate?

The IUPAC name of tert-butyl N-[6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-propylcarbamate (CID 158421726) is tert-butyl N-[6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-propylcarbamate.

What is the SMILES notation for tert-butyl N-[6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-propylcarbamate?

The canonical SMILES for tert-butyl N-[6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)c1ccc(F)c(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)n1.

What is the InChIKey of tert-butyl N-[6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-propylcarbamate?

The InChIKey is JAZCMMAZHKKONL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30F3N5O4/c1-5-10-33(25(36)38-26(2,3)4)22-7-6-20(29)23(31-22)37-19-14-32(15-19)24(35)34-21(8-9-30-34)16-11-17(27)13-18(28)12-16/h6-7,9,11-13,19,21H,5,8,10,14-15H2,1-4H3/t21-/m0/s1.

What are the key properties of tert-butyl N-[6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-propylcarbamate?

tert-butyl N-[6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-propylcarbamate has a molecular weight of 533.55 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-propylcarbamate is sourced from PubChem (CID 158421726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).