CID 89051482

C31H37Cl2FN4O5 — CID 89051482

IUPAC—
SMILESCO[C@@H]1C[C@@H](NC(=O)[C@@H]2NC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4nc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CO[C@@H]1CO
InChIInChI=1S/C31H37Cl2FN4O5/c1-29(2)9-11-30(12-10-29)31(18-7-8-22(33)36-26(18)37-28(31)41)23(17-5-4-6-19(32)24(17)34)25(38-30)27(40)35-16-13-20(42-3)21(14-39)43-15-16/h4-8,16,20-21,23,25,38-39H,9-15H2,1-3H3,(H,35,40)(H,36,37,41)/t16-,20-,21-,23+,25-,31-/m1/s1
InChIKeyXPICDZVSPADXNQ-FMFCOYIDSA-N
MW635.56 g/mol
LogP4.09
Rot. Bonds5

About CID 89051482

CID 89051482 (PubChem CID 89051482) has the molecular formula C31H37Cl2FN4O5 and a molecular weight of 635.56 g/mol.

Molecular Properties

Compound NameCID 89051482
PubChem CID89051482
Molecular FormulaC31H37Cl2FN4O5
Molecular Weight635.56 g/mol
Exact Mass634.21
IUPAC Name—
SMILESCO[C@@H]1C[C@@H](NC(=O)[C@@H]2NC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4nc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CO[C@@H]1CO
InChIInChI=1S/C31H37Cl2FN4O5/c1-29(2)9-11-30(12-10-29)31(18-7-8-22(33)36-26(18)37-28(31)41)23(17-5-4-6-19(32)24(17)34)25(38-30)27(40)35-16-13-20(42-3)21(14-39)43-15-16/h4-8,16,20-21,23,25,38-39H,9-15H2,1-3H3,(H,35,40)(H,36,37,41)/t16-,20-,21-,23+,25-,31-/m1/s1
InChIKeyXPICDZVSPADXNQ-FMFCOYIDSA-N
XLogP4.09
TPSA121.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.56
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 174001119
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CID 89051558
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CID 171053366
CID 171053366
(2'R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-hydroxycyclohexyl)-5',5'-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 71465785
CID 71023224
CID 71023224
CID 88931753
CID 88931753
Milademetan HCl
CID 89051342

Frequently Asked Questions

What is the IUPAC name of CID 89051482?
The IUPAC name of CID 89051482 (CID 89051482) is not available.
What is the SMILES notation for CID 89051482?
The canonical SMILES for CID 89051482 is CO[C@@H]1C[C@@H](NC(=O)[C@@H]2NC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4nc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CO[C@@H]1CO.
What is the InChIKey of CID 89051482?
The InChIKey is XPICDZVSPADXNQ-FMFCOYIDSA-N. The full InChI is InChI=1S/C31H37Cl2FN4O5/c1-29(2)9-11-30(12-10-29)31(18-7-8-22(33)36-26(18)37-28(31)41)23(17-5-4-6-19(32)24(17)34)25(38-30)27(40)35-16-13-20(42-3)21(14-39)43-15-16/h4-8,16,20-21,23,25,38-39H,9-15H2,1-3H3,(H,35,40)(H,36,37,41)/t16-,20-,21-,23+,25-,31-/m1/s1.
What are the key properties of CID 89051482?
CID 89051482 has a molecular weight of 635.56 g/mol, XLogP of 4.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89051482 is sourced from PubChem (CID 89051482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).