5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide

C30H28Cl2FN5O3 — CID 66799417

IUPAC5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N2CN(c3ccc(C(N)=O)nc3)C(=O)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H28Cl2FN5O3/c1-29(2,3)12-22-30(18-9-7-15(31)11-21(18)36-28(30)41)23(17-5-4-6-19(32)24(17)33)25-27(40)37(14-38(22)25)16-8-10-20(26(34)39)35-13-16/h4-11,13,22-23,25H,12,14H2,1-3H3,(H2,34,39)(H,36,41)/t22-,23-,25+,30+/m0/s1
InChIKeyMDBXOJYJEAFIFB-AMKZZFPWSA-N
MW596.49 g/mol
LogP5.09
Rot. Bonds4

About 5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide

5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide (PubChem CID 66799417) has the molecular formula C30H28Cl2FN5O3 and a molecular weight of 596.49 g/mol. Its IUPAC name is 5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide
PubChem CID66799417
Molecular FormulaC30H28Cl2FN5O3
Molecular Weight596.49 g/mol
Exact Mass595.16
IUPAC Name5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N2CN(c3ccc(C(N)=O)nc3)C(=O)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H28Cl2FN5O3/c1-29(2,3)12-22-30(18-9-7-15(31)11-21(18)36-28(30)41)23(17-5-4-6-19(32)24(17)33)25-27(40)37(14-38(22)25)16-8-10-20(26(34)39)35-13-16/h4-11,13,22-23,25H,12,14H2,1-3H3,(H2,34,39)(H,36,41)/t22-,23-,25+,30+/m0/s1
InChIKeyMDBXOJYJEAFIFB-AMKZZFPWSA-N
XLogP5.09
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.49
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide (CID 66799417) is 5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide is CC(C)(C)C[C@@H]1N2CN(c3ccc(C(N)=O)nc3)C(=O)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of 5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide?
The InChIKey is MDBXOJYJEAFIFB-AMKZZFPWSA-N. The full InChI is InChI=1S/C30H28Cl2FN5O3/c1-29(2,3)12-22-30(18-9-7-15(31)11-21(18)36-28(30)41)23(17-5-4-6-19(32)24(17)33)25-27(40)37(14-38(22)25)16-8-10-20(26(34)39)35-13-16/h4-11,13,22-23,25H,12,14H2,1-3H3,(H2,34,39)(H,36,41)/t22-,23-,25+,30+/m0/s1.
What are the key properties of 5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide?
5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide has a molecular weight of 596.49 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]pyridine-2-carboxamide is sourced from PubChem (CID 66799417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).