3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea

C25H28F5N5O3 — CID 46230067

IUPAC3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea
SMILESCCN(NC(=O)c1cc(F)cc(C(F)(F)F)c1)C(=O)N[C@H](C)c1ncc(C(=O)N2[C@H](C)CC[C@@H]2C)cc1F
InChIInChI=1S/C25H28F5N5O3/c1-5-34(33-22(36)16-8-18(25(28,29)30)11-19(26)9-16)24(38)32-15(4)21-20(27)10-17(12-31-21)23(37)35-13(2)6-7-14(35)3/h8-15H,5-7H2,1-4H3,(H,32,38)(H,33,36)/t13-,14+,15-/m1/s1
InChIKeyKUCVMYOUSWTLEQ-QLFBSQMISA-N
MW541.52 g/mol
LogP4.83
Rot. Bonds5

About 3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea

3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea (PubChem CID 46230067) has the molecular formula C25H28F5N5O3 and a molecular weight of 541.52 g/mol. Its IUPAC name is 3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea.

Molecular Properties

Compound Name3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea
PubChem CID46230067
Molecular FormulaC25H28F5N5O3
Molecular Weight541.52 g/mol
Exact Mass541.21
IUPAC Name3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea
SMILESCCN(NC(=O)c1cc(F)cc(C(F)(F)F)c1)C(=O)N[C@H](C)c1ncc(C(=O)N2[C@H](C)CC[C@@H]2C)cc1F
InChIInChI=1S/C25H28F5N5O3/c1-5-34(33-22(36)16-8-18(25(28,29)30)11-19(26)9-16)24(38)32-15(4)21-20(27)10-17(12-31-21)23(37)35-13(2)6-7-14(35)3/h8-15H,5-7H2,1-4H3,(H,32,38)(H,33,36)/t13-,14+,15-/m1/s1
InChIKeyKUCVMYOUSWTLEQ-QLFBSQMISA-N
XLogP4.83
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea?
The IUPAC name of 3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea (CID 46230067) is 3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea.
What is the SMILES notation for 3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea?
The canonical SMILES for 3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea is CCN(NC(=O)c1cc(F)cc(C(F)(F)F)c1)C(=O)N[C@H](C)c1ncc(C(=O)N2[C@H](C)CC[C@@H]2C)cc1F.
What is the InChIKey of 3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea?
The InChIKey is KUCVMYOUSWTLEQ-QLFBSQMISA-N. The full InChI is InChI=1S/C25H28F5N5O3/c1-5-34(33-22(36)16-8-18(25(28,29)30)11-19(26)9-16)24(38)32-15(4)21-20(27)10-17(12-31-21)23(37)35-13(2)6-7-14(35)3/h8-15H,5-7H2,1-4H3,(H,32,38)(H,33,36)/t13-,14+,15-/m1/s1.
What are the key properties of 3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea?
3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea has a molecular weight of 541.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[5-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea is sourced from PubChem (CID 46230067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).