1-[5-fluoro-4-[1-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide

C24H21F4N7O3 — CID 167187755

About 1-[5-fluoro-4-[1-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide

1-[5-fluoro-4-[1-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 167187755) has the molecular formula C24H21F4N7O3 and a molecular weight of 531.47 g/mol. Its IUPAC name is 1-[5-fluoro-4-[1-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-fluoro-4-[1-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide
• PubChem CID: 167187755
• Molecular Formula: C24H21F4N7O3
• Molecular Weight: 531.47 g/mol
• Exact Mass: 531.16
• IUPAC Name: 1-[5-fluoro-4-[1-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide
• SMILES: Cc1nn(-c2cc(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4F)C3)c(F)cn2)c(C)c1C(N)=O
• InChI: InChI=1S/C24H21F4N7O3/c1-11-21(23(29)36)12(2)34(32-11)20-7-19(17(27)8-30-20)38-14-9-33(10-14)24(37)35-18(3-4-31-35)15-5-13(25)6-16(26)22(15)28/h4-8,14,18H,3,9-10H2,1-2H3,(H2,29,36)/t18-/m0/s1
• InChIKey: QTHRUSVYEONMQZ-SFHVURJKSA-N
• XLogP: 3.16
• TPSA: 118.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-[1-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide?

The IUPAC name of 1-[5-fluoro-4-[1-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide (CID 167187755) is 1-[5-fluoro-4-[1-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide.

What is the SMILES notation for 1-[5-fluoro-4-[1-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide?

The canonical SMILES for 1-[5-fluoro-4-[1-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2cc(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4F)C3)c(F)cn2)c(C)c1C(N)=O.

What is the InChIKey of 1-[5-fluoro-4-[1-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide?

The InChIKey is QTHRUSVYEONMQZ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21F4N7O3/c1-11-21(23(29)36)12(2)34(32-11)20-7-19(17(27)8-30-20)38-14-9-33(10-14)24(37)35-18(3-4-31-35)15-5-13(25)6-16(26)22(15)28/h4-8,14,18H,3,9-10H2,1-2H3,(H2,29,36)/t18-/m0/s1.

What are the key properties of 1-[5-fluoro-4-[1-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide?

1-[5-fluoro-4-[1-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 531.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-4-[1-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 167187755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).