CID 165129555

C23H25BF2N6O4 — CID 165129555

IUPAC—
SMILES[B]NCCNC(=O)c1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)(F)C[C@H]3C#N)NC1=O)C2
InChIInChI=1S/C23H25BF2N6O4/c24-29-5-4-28-21(35)16-3-1-2-13-10-31(11-17(13)16)19(33)7-14-6-18(30-20(14)34)22(36)32-12-23(25,26)8-15(32)9-27/h1-3,14-15,18,29H,4-8,10-12H2,(H,28,35)(H,30,34)/t14-,15-,18-/m0/s1
InChIKeyPEUWUVQEYDJTJG-MPGHIAIKSA-N
MW498.30 g/mol
LogP-0.41
Rot. Bonds7

About CID 165129555

CID 165129555 (PubChem CID 165129555) has the molecular formula C23H25BF2N6O4 and a molecular weight of 498.30 g/mol.

Molecular Properties

Compound NameCID 165129555
PubChem CID165129555
Molecular FormulaC23H25BF2N6O4
Molecular Weight498.30 g/mol
Exact Mass498.20
IUPAC Name—
SMILES[B]NCCNC(=O)c1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)(F)C[C@H]3C#N)NC1=O)C2
InChIInChI=1S/C23H25BF2N6O4/c24-29-5-4-28-21(35)16-3-1-2-13-10-31(11-17(13)16)19(33)7-14-6-18(30-20(14)34)22(36)32-12-23(25,26)8-15(32)9-27/h1-3,14-15,18,29H,4-8,10-12H2,(H,28,35)(H,30,34)/t14-,15-,18-/m0/s1
InChIKeyPEUWUVQEYDJTJG-MPGHIAIKSA-N
XLogP-0.41
TPSA134.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165129555?
The IUPAC name of CID 165129555 (CID 165129555) is not available.
What is the SMILES notation for CID 165129555?
The canonical SMILES for CID 165129555 is [B]NCCNC(=O)c1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)(F)C[C@H]3C#N)NC1=O)C2.
What is the InChIKey of CID 165129555?
The InChIKey is PEUWUVQEYDJTJG-MPGHIAIKSA-N. The full InChI is InChI=1S/C23H25BF2N6O4/c24-29-5-4-28-21(35)16-3-1-2-13-10-31(11-17(13)16)19(33)7-14-6-18(30-20(14)34)22(36)32-12-23(25,26)8-15(32)9-27/h1-3,14-15,18,29H,4-8,10-12H2,(H,28,35)(H,30,34)/t14-,15-,18-/m0/s1.
What are the key properties of CID 165129555?
CID 165129555 has a molecular weight of 498.30 g/mol, XLogP of -0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165129555 is sourced from PubChem (CID 165129555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).