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

C28H30F3N7O3 — CID 166857475

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

N-cyclobutyl-1-[4-[1-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 166857475) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is N-cyclobutyl-1-[4-[1-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-cyclobutyl-1-[4-[1-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide
• PubChem CID: 166857475
• Molecular Formula: C28H30F3N7O3
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.24
• IUPAC Name: N-cyclobutyl-1-[4-[1-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-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]4C4C=C(F)C=C(F)C4)C3)c(F)cn2)c(C)c1C(=O)NC1CCC1
• InChI: InChI=1S/C28H30F3N7O3/c1-15-26(27(39)34-20-4-3-5-20)16(2)37(35-15)25-11-24(22(31)12-32-25)41-21-13-36(14-21)28(40)38-23(6-7-33-38)17-8-18(29)10-19(30)9-17/h7-8,10-12,17,20-21,23H,3-6,9,13-14H2,1-2H3,(H,34,39)/t17?,23-/m0/s1
• InChIKey: IEBXXWMYPKKPAH-VXLWULRPSA-N
• XLogP: 4.28
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-cyclobutyl-1-[4-[1-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide (CID 166857475) is N-cyclobutyl-1-[4-[1-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide.

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

The canonical SMILES for N-cyclobutyl-1-[4-[1-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-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]4C4C=C(F)C=C(F)C4)C3)c(F)cn2)c(C)c1C(=O)NC1CCC1.

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

The InChIKey is IEBXXWMYPKKPAH-VXLWULRPSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c1-15-26(27(39)34-20-4-3-5-20)16(2)37(35-15)25-11-24(22(31)12-32-25)41-21-13-36(14-21)28(40)38-23(6-7-33-38)17-8-18(29)10-19(30)9-17/h7-8,10-12,17,20-21,23H,3-6,9,13-14H2,1-2H3,(H,34,39)/t17?,23-/m0/s1.

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

N-cyclobutyl-1-[4-[1-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-1-[4-[1-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 166857475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).