(3S)-N-[3-[2-(3-hydroxy-3-methylcyclobutyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C28H35F3N4O4 — CID 155160924

About (3S)-N-[3-[2-(3-hydroxy-3-methylcyclobutyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[3-[2-(3-hydroxy-3-methylcyclobutyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 155160924) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is (3S)-N-[3-[2-(3-hydroxy-3-methylcyclobutyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-(3-hydroxy-3-methylcyclobutyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 155160924
• Molecular Formula: C28H35F3N4O4
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.26
• IUPAC Name: (3S)-N-[3-[2-(3-hydroxy-3-methylcyclobutyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(OC2CC(C)(O)C2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C28H35F3N4O4/c1-18-3-4-21(32-26(36)35-6-5-19(17-35)14-28(29,30)31)13-23(18)20-11-24(34-7-9-38-10-8-34)33-25(12-20)39-22-15-27(2,37)16-22/h3-4,11-13,19,22,37H,5-10,14-17H2,1-2H3,(H,32,36)/t19-,22?,27?/m0/s1
• InChIKey: DVOWMPBBGULMCY-JIUXCQJLSA-N
• XLogP: 4.99
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(3-hydroxy-3-methylcyclobutyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[3-[2-(3-hydroxy-3-methylcyclobutyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 155160924) is (3S)-N-[3-[2-(3-hydroxy-3-methylcyclobutyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[3-[2-(3-hydroxy-3-methylcyclobutyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[3-[2-(3-hydroxy-3-methylcyclobutyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(OC2CC(C)(O)C2)nc(N2CCOCC2)c1.

What is the InChIKey of (3S)-N-[3-[2-(3-hydroxy-3-methylcyclobutyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is DVOWMPBBGULMCY-JIUXCQJLSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-18-3-4-21(32-26(36)35-6-5-19(17-35)14-28(29,30)31)13-23(18)20-11-24(34-7-9-38-10-8-34)33-25(12-20)39-22-15-27(2,37)16-22/h3-4,11-13,19,22,37H,5-10,14-17H2,1-2H3,(H,32,36)/t19-,22?,27?/m0/s1.

What are the key properties of (3S)-N-[3-[2-(3-hydroxy-3-methylcyclobutyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

(3S)-N-[3-[2-(3-hydroxy-3-methylcyclobutyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-(3-hydroxy-3-methylcyclobutyl)oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155160924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).