CID 88931753

C33H38Cl2FN5O4 — CID 88931753

IUPAC—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(=O)NC3CC3)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C33H38Cl2FN5O4/c1-31(2)10-12-32(13-11-31)33(21-7-3-17(34)15-22(21)40-30(33)44)24(20-9-14-37-27(35)25(20)36)26(41-32)29(43)39-19-6-8-23(45-16-19)28(42)38-18-4-5-18/h3,7,9,14-15,18-19,23-24,26,41H,4-6,8,10-13,16H2,1-2H3,(H,38,42)(H,39,43)(H,40,44)/t19-,23+,24+,26-,33-/m1/s1
InChIKeyRJPSYNPXBBHVII-MHECCOITSA-N
MW658.60 g/mol
LogP4.75
Rot. Bonds5

About CID 88931753

CID 88931753 (PubChem CID 88931753) has the molecular formula C33H38Cl2FN5O4 and a molecular weight of 658.60 g/mol.

Molecular Properties

Compound NameCID 88931753
PubChem CID88931753
Molecular FormulaC33H38Cl2FN5O4
Molecular Weight658.60 g/mol
Exact Mass657.23
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(=O)NC3CC3)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C33H38Cl2FN5O4/c1-31(2)10-12-32(13-11-31)33(21-7-3-17(34)15-22(21)40-30(33)44)24(20-9-14-37-27(35)25(20)36)26(41-32)29(43)39-19-6-8-23(45-16-19)28(42)38-18-4-5-18/h3,7,9,14-15,18-19,23-24,26,41H,4-6,8,10-13,16H2,1-2H3,(H,38,42)(H,39,43)(H,40,44)/t19-,23+,24+,26-,33-/m1/s1
InChIKeyRJPSYNPXBBHVII-MHECCOITSA-N
XLogP4.75
TPSA121.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.60
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88931753?
The IUPAC name of CID 88931753 (CID 88931753) is not available.
What is the SMILES notation for CID 88931753?
The canonical SMILES for CID 88931753 is CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(=O)NC3CC3)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 88931753?
The InChIKey is RJPSYNPXBBHVII-MHECCOITSA-N. The full InChI is InChI=1S/C33H38Cl2FN5O4/c1-31(2)10-12-32(13-11-31)33(21-7-3-17(34)15-22(21)40-30(33)44)24(20-9-14-37-27(35)25(20)36)26(41-32)29(43)39-19-6-8-23(45-16-19)28(42)38-18-4-5-18/h3,7,9,14-15,18-19,23-24,26,41H,4-6,8,10-13,16H2,1-2H3,(H,38,42)(H,39,43)(H,40,44)/t19-,23+,24+,26-,33-/m1/s1.
What are the key properties of CID 88931753?
CID 88931753 has a molecular weight of 658.60 g/mol, XLogP of 4.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88931753 is sourced from PubChem (CID 88931753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).