3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C30H24F6N4O4 — CID 123525221

IUPAC3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(O)(C(F)(F)F)C5)cc4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C30H24F6N4O4/c31-29(32,33)23-13-20(18-3-5-19(6-4-18)27(42)40-10-9-28(43,16-40)30(34,35)36)11-21-12-22(44-26(21)23)15-39-25(41)8-2-17-1-7-24(37)38-14-17/h1-8,11-14,43H,9-10,15-16H2,(H2,37,38)(H,39,41)
InChIKeyYHCJRQTUUDFIAI-UHFFFAOYSA-N
MW618.53 g/mol
LogP5.56
Rot. Bonds6

About 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123525221) has the molecular formula C30H24F6N4O4 and a molecular weight of 618.53 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID123525221
Molecular FormulaC30H24F6N4O4
Molecular Weight618.53 g/mol
Exact Mass618.17
IUPAC Name3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(O)(C(F)(F)F)C5)cc4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C30H24F6N4O4/c31-29(32,33)23-13-20(18-3-5-19(6-4-18)27(42)40-10-9-28(43,16-40)30(34,35)36)11-21-12-22(44-26(21)23)15-39-25(41)8-2-17-1-7-24(37)38-14-17/h1-8,11-14,43H,9-10,15-16H2,(H2,37,38)(H,39,41)
InChIKeyYHCJRQTUUDFIAI-UHFFFAOYSA-N
XLogP5.56
TPSA121.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.53
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123525221) is 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(O)(C(F)(F)F)C5)cc4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is YHCJRQTUUDFIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6N4O4/c31-29(32,33)23-13-20(18-3-5-19(6-4-18)27(42)40-10-9-28(43,16-40)30(34,35)36)11-21-12-22(44-26(21)23)15-39-25(41)8-2-17-1-7-24(37)38-14-17/h1-8,11-14,43H,9-10,15-16H2,(H2,37,38)(H,39,41).
What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 618.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123525221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).