Alrizomadlin

C34H38Cl2FN3O4 — CID 91972012

IUPAC—
SMILESCCN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C34H38Cl2FN3O4/c1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42/h6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44)/t25-,27+,31?,32?,34+/m0/s1
InChIKeyYJCZPJQGFSSFOL-MNZPCBJKSA-N
MW642.60 g/mol
LogP6.81
Rot. Bonds5

About Alrizomadlin

Alrizomadlin (PubChem CID 91972012) has the molecular formula C34H38Cl2FN3O4 and a molecular weight of 642.60 g/mol.

Molecular Properties

Compound NameAlrizomadlin
PubChem CID91972012
Molecular FormulaC34H38Cl2FN3O4
Molecular Weight642.60 g/mol
Exact Mass641.22
IUPAC Name—
SMILESCCN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C34H38Cl2FN3O4/c1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42/h6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44)/t25-,27+,31?,32?,34+/m0/s1
InChIKeyYJCZPJQGFSSFOL-MNZPCBJKSA-N
XLogP6.81
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.60
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Alrizomadlin?
The IUPAC name of Alrizomadlin (CID 91972012) is not available.
What is the SMILES notation for Alrizomadlin?
The canonical SMILES for Alrizomadlin is CCN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.
What is the InChIKey of Alrizomadlin?
The InChIKey is YJCZPJQGFSSFOL-MNZPCBJKSA-N. The full InChI is InChI=1S/C34H38Cl2FN3O4/c1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42/h6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44)/t25-,27+,31?,32?,34+/m0/s1.
What are the key properties of Alrizomadlin?
Alrizomadlin has a molecular weight of 642.60 g/mol, XLogP of 6.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Alrizomadlin is sourced from PubChem (CID 91972012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).