methyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate

C27H22F2N4O5 — CID 51001378

IUPACmethyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1c[nH]c(-c2cc(Oc3cc(C(=O)Nc4cc(C)ccc4F)ccc3F)ccn2)c1
InChIInChI=1S/C27H22F2N4O5/c1-15-3-5-19(28)21(9-15)33-27(36)16-4-6-20(29)24(11-16)38-18-7-8-30-23(12-18)22-10-17(13-31-22)26(35)32-14-25(34)37-2/h3-13,31H,14H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyCPHLNZWLTXURLV-UHFFFAOYSA-N
MW520.49 g/mol
LogP4.61
Rot. Bonds8

About methyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate

methyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate (PubChem CID 51001378) has the molecular formula C27H22F2N4O5 and a molecular weight of 520.49 g/mol. Its IUPAC name is methyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate
PubChem CID51001378
Molecular FormulaC27H22F2N4O5
Molecular Weight520.49 g/mol
Exact Mass520.16
IUPAC Namemethyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1c[nH]c(-c2cc(Oc3cc(C(=O)Nc4cc(C)ccc4F)ccc3F)ccn2)c1
InChIInChI=1S/C27H22F2N4O5/c1-15-3-5-19(28)21(9-15)33-27(36)16-4-6-20(29)24(11-16)38-18-7-8-30-23(12-18)22-10-17(13-31-22)26(35)32-14-25(34)37-2/h3-13,31H,14H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyCPHLNZWLTXURLV-UHFFFAOYSA-N
XLogP4.61
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate (CID 51001378) is methyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate is COC(=O)CNC(=O)c1c[nH]c(-c2cc(Oc3cc(C(=O)Nc4cc(C)ccc4F)ccc3F)ccn2)c1.
What is the InChIKey of methyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate?
The InChIKey is CPHLNZWLTXURLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O5/c1-15-3-5-19(28)21(9-15)33-27(36)16-4-6-20(29)24(11-16)38-18-7-8-30-23(12-18)22-10-17(13-31-22)26(35)32-14-25(34)37-2/h3-13,31H,14H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of methyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate?
methyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate has a molecular weight of 520.49 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate is sourced from PubChem (CID 51001378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).