[4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone

C24H30F3N7O2 — CID 166084280

About [4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone

[4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone (PubChem CID 166084280) has the molecular formula C24H30F3N7O2 and a molecular weight of 505.55 g/mol. Its IUPAC name is [4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
• PubChem CID: 166084280
• Molecular Formula: C24H30F3N7O2
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.24
• IUPAC Name: [4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
• SMILES: O=C(N1CCC(n2cnc(C3CC3)n2)CC1)N1CC(c2ccc(N3CCC(O)(C(F)(F)F)C3)nc2)C1
• InChI: InChI=1S/C24H30F3N7O2/c25-24(26,27)23(36)7-10-32(14-23)20-4-3-17(11-28-20)18-12-33(13-18)22(35)31-8-5-19(6-9-31)34-15-29-21(30-34)16-1-2-16/h3-4,11,15-16,18-19,36H,1-2,5-10,12-14H2
• InChIKey: DOANKKMHHUPXAV-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 90.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone?

The IUPAC name of [4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone (CID 166084280) is [4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone.

What is the SMILES notation for [4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone?

The canonical SMILES for [4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone is O=C(N1CCC(n2cnc(C3CC3)n2)CC1)N1CC(c2ccc(N3CCC(O)(C(F)(F)F)C3)nc2)C1.

What is the InChIKey of [4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone?

The InChIKey is DOANKKMHHUPXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O2/c25-24(26,27)23(36)7-10-32(14-23)20-4-3-17(11-28-20)18-12-33(13-18)22(35)31-8-5-19(6-9-31)34-15-29-21(30-34)16-1-2-16/h3-4,11,15-16,18-19,36H,1-2,5-10,12-14H2.

What are the key properties of [4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone?

[4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone has a molecular weight of 505.55 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone is sourced from PubChem (CID 166084280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).