CID 174064314

C28H25B3F4N4O3S — CID 174064314

IUPAC—
SMILES[B]C([B])([B])OC[C@H]1CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c(N4C[C@@H](C)N(C(=O)C=C)[C@@H](C)C4)nc(=O)n1c23
InChIInChI=1S/C28H25B3F4N4O3S/c1-4-21(40)38-14(2)10-37(11-15(38)3)25-19-9-20(27(33,34)35)22(16-5-7-17(32)8-6-16)24-23(19)39(26(41)36-25)18(13-43-24)12-42-28(29,30)31/h4-9,14-15,18H,1,10-13H2,2-3H3/t14-,15+,18-/m0/s1
InChIKeyXVCXKPRLOGZHOF-DAYGRLMNSA-N
MW606.03 g/mol
LogP3.61
Rot. Bonds6

About CID 174064314

CID 174064314 (PubChem CID 174064314) has the molecular formula C28H25B3F4N4O3S and a molecular weight of 606.03 g/mol.

Molecular Properties

Compound NameCID 174064314
PubChem CID174064314
Molecular FormulaC28H25B3F4N4O3S
Molecular Weight606.03 g/mol
Exact Mass606.19
IUPAC Name—
SMILES[B]C([B])([B])OC[C@H]1CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c(N4C[C@@H](C)N(C(=O)C=C)[C@@H](C)C4)nc(=O)n1c23
InChIInChI=1S/C28H25B3F4N4O3S/c1-4-21(40)38-14(2)10-37(11-15(38)3)25-19-9-20(27(33,34)35)22(16-5-7-17(32)8-6-16)24-23(19)39(26(41)36-25)18(13-43-24)12-42-28(29,30)31/h4-9,14-15,18H,1,10-13H2,2-3H3/t14-,15+,18-/m0/s1
InChIKeyXVCXKPRLOGZHOF-DAYGRLMNSA-N
XLogP3.61
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.03
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174064314?
The IUPAC name of CID 174064314 (CID 174064314) is not available.
What is the SMILES notation for CID 174064314?
The canonical SMILES for CID 174064314 is [B]C([B])([B])OC[C@H]1CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c(N4C[C@@H](C)N(C(=O)C=C)[C@@H](C)C4)nc(=O)n1c23.
What is the InChIKey of CID 174064314?
The InChIKey is XVCXKPRLOGZHOF-DAYGRLMNSA-N. The full InChI is InChI=1S/C28H25B3F4N4O3S/c1-4-21(40)38-14(2)10-37(11-15(38)3)25-19-9-20(27(33,34)35)22(16-5-7-17(32)8-6-16)24-23(19)39(26(41)36-25)18(13-43-24)12-42-28(29,30)31/h4-9,14-15,18H,1,10-13H2,2-3H3/t14-,15+,18-/m0/s1.
What are the key properties of CID 174064314?
CID 174064314 has a molecular weight of 606.03 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174064314 is sourced from PubChem (CID 174064314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).