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

C24H22F3N7O3 — CID 166857593

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

1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 166857593) has the molecular formula C24H22F3N7O3 and a molecular weight of 513.48 g/mol. Its IUPAC name is 1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide
• PubChem CID: 166857593
• Molecular Formula: C24H22F3N7O3
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.17
• IUPAC Name: 1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide
• SMILES: Cc1nn(-c2cc(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)c(F)cn2)c(C)c1C(N)=O
• InChI: InChI=1S/C24H22F3N7O3/c1-12-22(23(28)35)13(2)33(31-12)21-8-20(18(27)9-29-21)37-17-10-32(11-17)24(36)34-19(3-4-30-34)14-5-15(25)7-16(26)6-14/h4-9,17,19H,3,10-11H2,1-2H3,(H2,28,35)/t19-/m0/s1
• InChIKey: HKKWJGPKIMSPAF-IBGZPJMESA-N
• XLogP: 3.02
• TPSA: 118.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide (CID 166857593) is 1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide.

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

The canonical SMILES for 1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2cc(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)c(F)cn2)c(C)c1C(N)=O.

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

The InChIKey is HKKWJGPKIMSPAF-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22F3N7O3/c1-12-22(23(28)35)13(2)33(31-12)21-8-20(18(27)9-29-21)37-17-10-32(11-17)24(36)34-19(3-4-30-34)14-5-15(25)7-16(26)6-14/h4-9,17,19H,3,10-11H2,1-2H3,(H2,28,35)/t19-/m0/s1.

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

1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 166857593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).