ethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate

C28H29FN4O5 — CID 142680264

IUPACethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc(-c3cc(C(=O)c4ccc(C)cc4F)ccc3O)nc2N)CC1
InChIInChI=1S/C28H29FN4O5/c1-3-38-28(37)33-12-10-18(11-13-33)31-27(36)20-7-8-23(32-26(20)30)21-15-17(5-9-24(21)34)25(35)19-6-4-16(2)14-22(19)29/h4-9,14-15,18,34H,3,10-13H2,1-2H3,(H2,30,32)(H,31,36)
InChIKeyWMUHKKGTADWENI-UHFFFAOYSA-N
MW520.56 g/mol
LogP4.07
Rot. Bonds6

About ethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 142680264) has the molecular formula C28H29FN4O5 and a molecular weight of 520.56 g/mol. Its IUPAC name is ethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID142680264
Molecular FormulaC28H29FN4O5
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC Nameethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc(-c3cc(C(=O)c4ccc(C)cc4F)ccc3O)nc2N)CC1
InChIInChI=1S/C28H29FN4O5/c1-3-38-28(37)33-12-10-18(11-13-33)31-27(36)20-7-8-23(32-26(20)30)21-15-17(5-9-24(21)34)25(35)19-6-4-16(2)14-22(19)29/h4-9,14-15,18,34H,3,10-13H2,1-2H3,(H2,30,32)(H,31,36)
InChIKeyWMUHKKGTADWENI-UHFFFAOYSA-N
XLogP4.07
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate (CID 142680264) is ethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccc(-c3cc(C(=O)c4ccc(C)cc4F)ccc3O)nc2N)CC1.
What is the InChIKey of ethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is WMUHKKGTADWENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O5/c1-3-38-28(37)33-12-10-18(11-13-33)31-27(36)20-7-8-23(32-26(20)30)21-15-17(5-9-24(21)34)25(35)19-6-4-16(2)14-22(19)29/h4-9,14-15,18,34H,3,10-13H2,1-2H3,(H2,30,32)(H,31,36).
What are the key properties of ethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 520.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]pyridine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 142680264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).