CID 118458374

C29H28Cl2FN3O4 — CID 118458374

IUPAC—
SMILESO=C(NC12CC(C(=O)O)(C1)C2)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C29H28Cl2FN3O4/c30-15-7-8-17-19(11-15)33-24(37)29(17)20(16-5-4-6-18(31)21(16)32)22(34-28(29)9-2-1-3-10-28)23(36)35-27-12-26(13-27,14-27)25(38)39/h4-8,11,20,22,34H,1-3,9-10,12-14H2,(H,33,37)(H,35,36)(H,38,39)/t20-,22+,26?,27?,29+/m0/s1
InChIKeyNLOAAQVEPPPINN-XYSUXJPUSA-N
MW572.46 g/mol
LogP4.90
Rot. Bonds4

About CID 118458374

CID 118458374 (PubChem CID 118458374) has the molecular formula C29H28Cl2FN3O4 and a molecular weight of 572.46 g/mol.

Molecular Properties

Compound NameCID 118458374
PubChem CID118458374
Molecular FormulaC29H28Cl2FN3O4
Molecular Weight572.46 g/mol
Exact Mass571.14
IUPAC Name—
SMILESO=C(NC12CC(C(=O)O)(C1)C2)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C29H28Cl2FN3O4/c30-15-7-8-17-19(11-15)33-24(37)29(17)20(16-5-4-6-18(31)21(16)32)22(34-28(29)9-2-1-3-10-28)23(36)35-27-12-26(13-27,14-27)25(38)39/h4-8,11,20,22,34H,1-3,9-10,12-14H2,(H,33,37)(H,35,36)(H,38,39)/t20-,22+,26?,27?,29+/m0/s1
InChIKeyNLOAAQVEPPPINN-XYSUXJPUSA-N
XLogP4.90
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.46
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Alrizomadlin
CID 91972012
(2'S,3R,4'S,5'R)-6-Chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(trans-4-hydroxycyclohexyl)-2-oxo-1,2-dihydrospiro(indole-3,3'-pyrrolidine)-5'-carboxamide
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Spiro-oxindole, 1
CID 11351960
Spiro-oxindole, 5
CID 11526064
Spiro-oxindole, 10
CID 11541499
Spiro-oxindole, 7
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Spiro-oxindole, 6
CID 11663211
(2's,3r,4's,5'r)-N-(4-Carbamoylphenyl)-6-Chloro-4'-(3-Chloro-2-Fluorophenyl)-2'-(2,2-Dimethylpropyl)-2-Oxo-1,2-Dihydrospiro[indole-3,3'-Pyrrolidine]-5'-Carboxamide
CID 53236857
Spiro[3H-indole-3,3'-pyrrolidine]-5'-carboxamide,6-chloro-4'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-2'-(2,2-dimethylpropyl)-1,2-dihydro-2-oxo-,(2'R,3S,4'S,5'R)-
CID 11599265
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 53477213
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
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US8680132, MI-77302 (TFA salt)
CID 69888109

Frequently Asked Questions

What is the IUPAC name of CID 118458374?
The IUPAC name of CID 118458374 (CID 118458374) is not available.
What is the SMILES notation for CID 118458374?
The canonical SMILES for CID 118458374 is O=C(NC12CC(C(=O)O)(C1)C2)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of CID 118458374?
The InChIKey is NLOAAQVEPPPINN-XYSUXJPUSA-N. The full InChI is InChI=1S/C29H28Cl2FN3O4/c30-15-7-8-17-19(11-15)33-24(37)29(17)20(16-5-4-6-18(31)21(16)32)22(34-28(29)9-2-1-3-10-28)23(36)35-27-12-26(13-27,14-27)25(38)39/h4-8,11,20,22,34H,1-3,9-10,12-14H2,(H,33,37)(H,35,36)(H,38,39)/t20-,22+,26?,27?,29+/m0/s1.
What are the key properties of CID 118458374?
CID 118458374 has a molecular weight of 572.46 g/mol, XLogP of 4.90, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118458374 is sourced from PubChem (CID 118458374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).