(2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid

C31H35FN7O8P — CID 88916024

IUPAC(2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid
SMILESC[C@@H](CCCCCP(=O)(O)OCn1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2c(F)cnc(-n3ccnn3)c21)C(=O)O
InChIInChI=1S/C31H35FN7O8P/c1-21(31(43)44)8-4-3-7-17-48(45,46)47-20-38-19-23(25-24(32)18-33-28(26(25)38)39-12-11-34-35-39)27(40)30(42)37-15-13-36(14-16-37)29(41)22-9-5-2-6-10-22/h2,5-6,9-12,18-19,21H,3-4,7-8,13-17,20H2,1H3,(H,43,44)(H,45,46)/t21-/m0/s1
InChIKeyZHRWEFHTLXIWNY-NRFANRHFSA-N
MW683.63 g/mol
LogP3.36
Rot. Bonds14

About (2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid

(2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid (PubChem CID 88916024) has the molecular formula C31H35FN7O8P and a molecular weight of 683.63 g/mol. Its IUPAC name is (2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid.

Molecular Properties

Compound Name(2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid
PubChem CID88916024
Molecular FormulaC31H35FN7O8P
Molecular Weight683.63 g/mol
Exact Mass683.23
IUPAC Name(2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid
SMILESC[C@@H](CCCCCP(=O)(O)OCn1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2c(F)cnc(-n3ccnn3)c21)C(=O)O
InChIInChI=1S/C31H35FN7O8P/c1-21(31(43)44)8-4-3-7-17-48(45,46)47-20-38-19-23(25-24(32)18-33-28(26(25)38)39-12-11-34-35-39)27(40)30(42)37-15-13-36(14-16-37)29(41)22-9-5-2-6-10-22/h2,5-6,9-12,18-19,21H,3-4,7-8,13-17,20H2,1H3,(H,43,44)(H,45,46)/t21-/m0/s1
InChIKeyZHRWEFHTLXIWNY-NRFANRHFSA-N
XLogP3.36
TPSA190.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.63
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid?
The IUPAC name of (2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid (CID 88916024) is (2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid.
What is the SMILES notation for (2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid?
The canonical SMILES for (2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid is C[C@@H](CCCCCP(=O)(O)OCn1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2c(F)cnc(-n3ccnn3)c21)C(=O)O.
What is the InChIKey of (2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid?
The InChIKey is ZHRWEFHTLXIWNY-NRFANRHFSA-N. The full InChI is InChI=1S/C31H35FN7O8P/c1-21(31(43)44)8-4-3-7-17-48(45,46)47-20-38-19-23(25-24(32)18-33-28(26(25)38)39-12-11-34-35-39)27(40)30(42)37-15-13-36(14-16-37)29(41)22-9-5-2-6-10-22/h2,5-6,9-12,18-19,21H,3-4,7-8,13-17,20H2,1H3,(H,43,44)(H,45,46)/t21-/m0/s1.
What are the key properties of (2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid?
(2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid has a molecular weight of 683.63 g/mol, XLogP of 3.36, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy-hydroxyphosphoryl]-2-methylheptanoic acid is sourced from PubChem (CID 88916024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).