CID 157386893

C25H25Cl2FN2O3 — CID 157386893

IUPAC—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1cccc(Cl)c1F)C21C(=O)Nc2nc(Cl)ccc21
InChIInChI=1S/C25H25Cl2FN2O3/c1-23(2)8-10-24(11-9-23)12-14(21(31)32)18(13-4-3-5-16(26)19(13)28)25(24)15-6-7-17(27)29-20(15)30-22(25)33/h3-7,14,18H,8-12H2,1-2H3,(H,31,32)(H,29,30,33)/t14-,18+,25?/m1/s1
InChIKeyCHXKGFQFPGNZMX-VPMDYJGNSA-N
MW491.39 g/mol
LogP6.19
Rot. Bonds2

About CID 157386893

CID 157386893 (PubChem CID 157386893) has the molecular formula C25H25Cl2FN2O3 and a molecular weight of 491.39 g/mol.

Molecular Properties

Compound NameCID 157386893
PubChem CID157386893
Molecular FormulaC25H25Cl2FN2O3
Molecular Weight491.39 g/mol
Exact Mass490.12
IUPAC Name—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1cccc(Cl)c1F)C21C(=O)Nc2nc(Cl)ccc21
InChIInChI=1S/C25H25Cl2FN2O3/c1-23(2)8-10-24(11-9-23)12-14(21(31)32)18(13-4-3-5-16(26)19(13)28)25(24)15-6-7-17(27)29-20(15)30-22(25)33/h3-7,14,18H,8-12H2,1-2H3,(H,31,32)(H,29,30,33)/t14-,18+,25?/m1/s1
InChIKeyCHXKGFQFPGNZMX-VPMDYJGNSA-N
XLogP6.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 157386895
CID 157386895
CID 159276325
CID 159276325
CID 88931286
CID 88931286
CID 159075697
CID 159075697
CID 160584751
CID 160584751
CID 89051482
CID 89051482
CID 89051558
CID 89051558
(2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione
CID 161472624
CID 88931127
CID 88931127
CID 159757435
CID 159757435

Frequently Asked Questions

What is the IUPAC name of CID 157386893?
The IUPAC name of CID 157386893 (CID 157386893) is not available.
What is the SMILES notation for CID 157386893?
The canonical SMILES for CID 157386893 is CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1cccc(Cl)c1F)C21C(=O)Nc2nc(Cl)ccc21.
What is the InChIKey of CID 157386893?
The InChIKey is CHXKGFQFPGNZMX-VPMDYJGNSA-N. The full InChI is InChI=1S/C25H25Cl2FN2O3/c1-23(2)8-10-24(11-9-23)12-14(21(31)32)18(13-4-3-5-16(26)19(13)28)25(24)15-6-7-17(27)29-20(15)30-22(25)33/h3-7,14,18H,8-12H2,1-2H3,(H,31,32)(H,29,30,33)/t14-,18+,25?/m1/s1.
What are the key properties of CID 157386893?
CID 157386893 has a molecular weight of 491.39 g/mol, XLogP of 6.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157386893 is sourced from PubChem (CID 157386893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).