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

C26H26F3N7O4 — CID 170540643

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

5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-(2-hydroxyethyl)-1,4-dimethylpyrazole-3-carboxamide (PubChem CID 170540643) has the molecular formula C26H26F3N7O4 and a molecular weight of 557.53 g/mol. Its IUPAC name is 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-(2-hydroxyethyl)-1,4-dimethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-(2-hydroxyethyl)-1,4-dimethylpyrazole-3-carboxamide
• PubChem CID: 170540643
• Molecular Formula: C26H26F3N7O4
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.20
• IUPAC Name: 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-(2-hydroxyethyl)-1,4-dimethylpyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)NCCO)nn(C)c1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c(F)cn1
• InChI: InChI=1S/C26H26F3N7O4/c1-14-23(25(38)30-5-6-37)33-34(2)24(14)20-10-22(19(29)11-31-20)40-18-12-35(13-18)26(39)36-21(3-4-32-36)15-7-16(27)9-17(28)8-15/h4,7-11,18,21,37H,3,5-6,12-13H2,1-2H3,(H,30,38)/t21-/m0/s1
• InChIKey: DRWOCMPAVLVWSP-NRFANRHFSA-N
• XLogP: 2.55
• TPSA: 125.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
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-fluoro-2-pyridinyl]-N-(2-hydroxyethyl)-1,4-dimethylpyrazole-3-carboxamide?

The IUPAC name of 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-(2-hydroxyethyl)-1,4-dimethylpyrazole-3-carboxamide (CID 170540643) is 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-(2-hydroxyethyl)-1,4-dimethylpyrazole-3-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-fluoro-2-pyridinyl]-N-(2-hydroxyethyl)-1,4-dimethylpyrazole-3-carboxamide?

The canonical SMILES for 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-(2-hydroxyethyl)-1,4-dimethylpyrazole-3-carboxamide is Cc1c(C(=O)NCCO)nn(C)c1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c(F)cn1.

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

The InChIKey is DRWOCMPAVLVWSP-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26F3N7O4/c1-14-23(25(38)30-5-6-37)33-34(2)24(14)20-10-22(19(29)11-31-20)40-18-12-35(13-18)26(39)36-21(3-4-32-36)15-7-16(27)9-17(28)8-15/h4,7-11,18,21,37H,3,5-6,12-13H2,1-2H3,(H,30,38)/t21-/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-fluoro-2-pyridinyl]-N-(2-hydroxyethyl)-1,4-dimethylpyrazole-3-carboxamide?

5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-(2-hydroxyethyl)-1,4-dimethylpyrazole-3-carboxamide has a molecular weight of 557.53 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 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-fluoro-2-pyridinyl]-N-(2-hydroxyethyl)-1,4-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 170540643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).