(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde

C25H30F3N3O4 — CID 175341202

About (3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde

(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde (PubChem CID 175341202) has the molecular formula C25H30F3N3O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is (3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: (3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde
• PubChem CID: 175341202
• Molecular Formula: C25H30F3N3O4
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.22
• IUPAC Name: (3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde
• SMILES: COc1ccc([C@@H]2CN(C=O)C[C@@]2(C)C(C)O)cc1OC1CN(c2ccc(CC(F)(F)F)cn2)C1
• InChI: InChI=1S/C25H30F3N3O4/c1-16(33)24(2)14-30(15-32)13-20(24)18-5-6-21(34-3)22(8-18)35-19-11-31(12-19)23-7-4-17(10-29-23)9-25(26,27)28/h4-8,10,15-16,19-20,33H,9,11-14H2,1-3H3/t16?,20-,24-/m0/s1
• InChIKey: AZPULGJNLVNUHH-XTWZVZNTSA-N
• XLogP: 3.41
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde?

The IUPAC name of (3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde (CID 175341202) is (3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde.

What is the SMILES notation for (3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde?

The canonical SMILES for (3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde is COc1ccc([C@@H]2CN(C=O)C[C@@]2(C)C(C)O)cc1OC1CN(c2ccc(CC(F)(F)F)cn2)C1.

What is the InChIKey of (3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde?

The InChIKey is AZPULGJNLVNUHH-XTWZVZNTSA-N. The full InChI is InChI=1S/C25H30F3N3O4/c1-16(33)24(2)14-30(15-32)13-20(24)18-5-6-21(34-3)22(8-18)35-19-11-31(12-19)23-7-4-17(10-29-23)9-25(26,27)28/h4-8,10,15-16,19-20,33H,9,11-14H2,1-3H3/t16?,20-,24-/m0/s1.

What are the key properties of (3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde?

(3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde has a molecular weight of 493.53 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-(1-hydroxyethyl)-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 175341202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).