4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

C26H26F2N4O4 — CID 59560180

IUPAC4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CC[C@H](F)C4)c(F)c3)c3c(c2)OC(C)(C)C3)n1
InChIInChI=1S/C26H26F2N4O4/c1-26(2)13-19-21(10-15(11-22(19)36-26)24(33)29-23-7-8-31(3)30-23)35-17-4-5-18(20(28)12-17)25(34)32-9-6-16(27)14-32/h4-5,7-8,10-12,16H,6,9,13-14H2,1-3H3,(H,29,30,33)/t16-/m0/s1
InChIKeyQUDBCCDFPSNRMY-INIZCTEOSA-N
MW496.51 g/mol
LogP4.50
Rot. Bonds5

About 4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (PubChem CID 59560180) has the molecular formula C26H26F2N4O4 and a molecular weight of 496.51 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
PubChem CID59560180
Molecular FormulaC26H26F2N4O4
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Name4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CC[C@H](F)C4)c(F)c3)c3c(c2)OC(C)(C)C3)n1
InChIInChI=1S/C26H26F2N4O4/c1-26(2)13-19-21(10-15(11-22(19)36-26)24(33)29-23-7-8-31(3)30-23)35-17-4-5-18(20(28)12-17)25(34)32-9-6-16(27)14-32/h4-5,7-8,10-12,16H,6,9,13-14H2,1-3H3,(H,29,30,33)/t16-/m0/s1
InChIKeyQUDBCCDFPSNRMY-INIZCTEOSA-N
XLogP4.50
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The IUPAC name of 4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (CID 59560180) is 4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for 4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for 4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CC[C@H](F)C4)c(F)c3)c3c(c2)OC(C)(C)C3)n1.
What is the InChIKey of 4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The InChIKey is QUDBCCDFPSNRMY-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26F2N4O4/c1-26(2)13-19-21(10-15(11-22(19)36-26)24(33)29-23-7-8-31(3)30-23)35-17-4-5-18(20(28)12-17)25(34)32-9-6-16(27)14-32/h4-5,7-8,10-12,16H,6,9,13-14H2,1-3H3,(H,29,30,33)/t16-/m0/s1.
What are the key properties of 4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide has a molecular weight of 496.51 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 59560180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).