5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide

C22H19F3N8O3 — CID 170540604

About 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide

5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 170540604) has the molecular formula C22H19F3N8O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 170540604
• Molecular Formula: C22H19F3N8O3
• Molecular Weight: 500.44 g/mol
• Exact Mass: 500.15
• IUPAC Name: 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide
• SMILES: Cn1ncc(C(N)=O)c1-c1ncc(F)c(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)n1
• InChI: InChI=1S/C22H19F3N8O3/c1-31-18(15(7-29-31)19(26)34)20-27-8-16(25)21(30-20)36-14-9-32(10-14)22(35)33-17(2-3-28-33)11-4-12(23)6-13(24)5-11/h3-8,14,17H,2,9-10H2,1H3,(H2,26,34)/t17-/m0/s1
• InChIKey: NEFMHWSNLBOXFI-KRWDZBQOSA-N
• XLogP: 2.01
• TPSA: 131.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.44
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide (CID 170540604) is 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide is Cn1ncc(C(N)=O)c1-c1ncc(F)c(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)n1.

What is the InChIKey of 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide?

The InChIKey is NEFMHWSNLBOXFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19F3N8O3/c1-31-18(15(7-29-31)19(26)34)20-27-8-16(25)21(30-20)36-14-9-32(10-14)22(35)33-17(2-3-28-33)11-4-12(23)6-13(24)5-11/h3-8,14,17H,2,9-10H2,1H3,(H2,26,34)/t17-/m0/s1.

What are the key properties of 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide?

5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 500.44 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 170540604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).