ethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C28H34ClFN4O6 — CID 24829446

IUPACethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(Cl)c(F)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H34ClFN4O6/c1-5-39-27(38)34-15-13-33(14-16-34)26(37)20(11-12-22(35)40-28(2,3)4)32-25(36)21-17-19(29)23(30)24(31-21)18-9-7-6-8-10-18/h6-10,17,20H,5,11-16H2,1-4H3,(H,32,36)/t20-/m0/s1
InChIKeyBSPYJBULYHJYBH-FQEVSTJZSA-N
MW577.05 g/mol
LogP4.06
Rot. Bonds8

About ethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 24829446) has the molecular formula C28H34ClFN4O6 and a molecular weight of 577.05 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
PubChem CID24829446
Molecular FormulaC28H34ClFN4O6
Molecular Weight577.05 g/mol
Exact Mass576.22
IUPAC Nameethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(Cl)c(F)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H34ClFN4O6/c1-5-39-27(38)34-15-13-33(14-16-34)26(37)20(11-12-22(35)40-28(2,3)4)32-25(36)21-17-19(29)23(30)24(31-21)18-9-7-6-8-10-18/h6-10,17,20H,5,11-16H2,1-4H3,(H,32,36)/t20-/m0/s1
InChIKeyBSPYJBULYHJYBH-FQEVSTJZSA-N
XLogP4.06
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.05
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 24829446) is ethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(Cl)c(F)c(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The InChIKey is BSPYJBULYHJYBH-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H34ClFN4O6/c1-5-39-27(38)34-15-13-33(14-16-34)26(37)20(11-12-22(35)40-28(2,3)4)32-25(36)21-17-19(29)23(30)24(31-21)18-9-7-6-8-10-18/h6-10,17,20H,5,11-16H2,1-4H3,(H,32,36)/t20-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 577.05 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24829446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).