[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone

C₂₀H₂₄F₃N₇O — CID 176654771

About [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone

[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone (PubChem CID 176654771) has the molecular formula C₂₀H₂₄F₃N₇O and a molecular weight of 435.45 g/mol. Its IUPAC name is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
• PubChem CID: 176654771
• Molecular Formula: C₂₀H₂₄F₃N₇O
• Molecular Weight: 435.45 g/mol
• Exact Mass: 435.20
• IUPAC Name: [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
• SMILES: O=C(N1CC(c2ccc(N3CC[C@@H](C(F)(F)F)C3)nc2)C1)N1CC[C@H](c2ncn[nH]2)C1
• InChI: InChI=1S/C20H24F3N7O/c21-20(22,23)16-4-6-28(11-16)17-2-1-13(7-24-17)15-9-30(10-15)19(31)29-5-3-14(8-29)18-25-12-26-27-18/h1-2,7,12,14-16H,3-6,8-11H2,(H,25,26,27)/t14-,16+/m0/s1
• InChIKey: PMGZRKBVDJMMEG-GOEBONIOSA-N
• XLogP: 2.60
• TPSA: 81.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.45
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone?

The IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone (CID 176654771) is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone.

What is the SMILES notation for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone?

The canonical SMILES for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone is O=C(N1CC(c2ccc(N3CC[C@@H](C(F)(F)F)C3)nc2)C1)N1CC[C@H](c2ncn[nH]2)C1.

What is the InChIKey of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone?

The InChIKey is PMGZRKBVDJMMEG-GOEBONIOSA-N. The full InChI is InChI=1S/C20H24F3N7O/c21-20(22,23)16-4-6-28(11-16)17-2-1-13(7-24-17)15-9-30(10-15)19(31)29-5-3-14(8-29)18-25-12-26-27-18/h1-2,7,12,14-16H,3-6,8-11H2,(H,25,26,27)/t14-,16+/m0/s1.

What are the key properties of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone?

[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone has a molecular weight of 435.45 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone is sourced from PubChem (CID 176654771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176654771 — identifiers, structure, computed properties (public domain)

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