methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate

C26H24FN5O4 — CID 57406606

IUPACmethyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C)cn1)NC(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C26H24FN5O4/c1-32-15-19(28-16-32)14-23(25(33)35-2)30-26(34)31-24-5-3-4-22(29-24)17-6-10-20(11-7-17)36-21-12-8-18(27)9-13-21/h3-13,15-16,23H,14H2,1-2H3,(H2,29,30,31,34)/t23-/m0/s1
InChIKeyJCGFYYVSEADDAX-QHCPKHFHSA-N
MW489.51 g/mol
LogP4.32
Rot. Bonds8

About methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate

methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate (PubChem CID 57406606) has the molecular formula C26H24FN5O4 and a molecular weight of 489.51 g/mol. Its IUPAC name is methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate
PubChem CID57406606
Molecular FormulaC26H24FN5O4
Molecular Weight489.51 g/mol
Exact Mass489.18
IUPAC Namemethyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C)cn1)NC(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C26H24FN5O4/c1-32-15-19(28-16-32)14-23(25(33)35-2)30-26(34)31-24-5-3-4-22(29-24)17-6-10-20(11-7-17)36-21-12-8-18(27)9-13-21/h3-13,15-16,23H,14H2,1-2H3,(H2,29,30,31,34)/t23-/m0/s1
InChIKeyJCGFYYVSEADDAX-QHCPKHFHSA-N
XLogP4.32
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate (CID 57406606) is methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate is COC(=O)[C@H](Cc1cn(C)cn1)NC(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate?
The InChIKey is JCGFYYVSEADDAX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24FN5O4/c1-32-15-19(28-16-32)14-23(25(33)35-2)30-26(34)31-24-5-3-4-22(29-24)17-6-10-20(11-7-17)36-21-12-8-18(27)9-13-21/h3-13,15-16,23H,14H2,1-2H3,(H2,29,30,31,34)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate?
methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate has a molecular weight of 489.51 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 57406606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).