CID 167592467

C27H29Cl5FN2O8P3S — CID 167592467

IUPAC—
SMILESC#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(COP(=O)(O)O)c(F)c1.O=P(Cl)(Cl)OP(=O)(Cl)Cl
InChIInChI=1S/C27H29ClFN2O5PS.Cl4O3P2/c1-5-10-31(27-30-26(17(3)38-27)21-11-16(2)25(35-4)14-22(21)28)24(12-18-6-7-18)19-8-9-20(23(29)13-19)15-36-37(32,33)34;1-8(2,5)7-9(3,4)6/h1,8-9,11,13-14,18,24H,6-7,10,12,15H2,2-4H3,(H2,32,33,34);/t24-;/m0./s1
InChIKeyIPMIBKQQSWOFBH-JIDHJSLPSA-N
MW830.79 g/mol
LogP10.99
Rot. Bonds13

About CID 167592467

CID 167592467 (PubChem CID 167592467) has the molecular formula C27H29Cl5FN2O8P3S and a molecular weight of 830.79 g/mol.

Molecular Properties

Compound NameCID 167592467
PubChem CID167592467
Molecular FormulaC27H29Cl5FN2O8P3S
Molecular Weight830.79 g/mol
Exact Mass827.93
IUPAC Name—
SMILESC#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(COP(=O)(O)O)c(F)c1.O=P(Cl)(Cl)OP(=O)(Cl)Cl
InChIInChI=1S/C27H29ClFN2O5PS.Cl4O3P2/c1-5-10-31(27-30-26(17(3)38-27)21-11-16(2)25(35-4)14-22(21)28)24(12-18-6-7-18)19-8-9-20(23(29)13-19)15-36-37(32,33)34;1-8(2,5)7-9(3,4)6/h1,8-9,11,13-14,18,24H,6-7,10,12,15H2,2-4H3,(H2,32,33,34);/t24-;/m0./s1
InChIKeyIPMIBKQQSWOFBH-JIDHJSLPSA-N
XLogP10.99
TPSA135.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.79
LogP ≤ 510.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167592467?
The IUPAC name of CID 167592467 (CID 167592467) is not available.
What is the SMILES notation for CID 167592467?
The canonical SMILES for CID 167592467 is C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(COP(=O)(O)O)c(F)c1.O=P(Cl)(Cl)OP(=O)(Cl)Cl.
What is the InChIKey of CID 167592467?
The InChIKey is IPMIBKQQSWOFBH-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H29ClFN2O5PS.Cl4O3P2/c1-5-10-31(27-30-26(17(3)38-27)21-11-16(2)25(35-4)14-22(21)28)24(12-18-6-7-18)19-8-9-20(23(29)13-19)15-36-37(32,33)34;1-8(2,5)7-9(3,4)6/h1,8-9,11,13-14,18,24H,6-7,10,12,15H2,2-4H3,(H2,32,33,34);/t24-;/m0./s1.
What are the key properties of CID 167592467?
CID 167592467 has a molecular weight of 830.79 g/mol, XLogP of 10.99, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167592467 is sourced from PubChem (CID 167592467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).