(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide

C30H30Cl2FN5O4 — CID 56941811

IUPAC(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3nc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C30H30Cl2FN5O4/c1-29(2,3)13-20-30(16-9-11-21(32)37-26(16)38-28(30)41)22(15-6-5-7-17(31)23(15)33)24(36-20)27(40)35-18-10-8-14(25(34)39)12-19(18)42-4/h5-12,20,22,24,36H,13H2,1-4H3,(H2,34,39)(H,35,40)(H,37,38,41)/t20-,22-,24+,30+/m0/s1
InChIKeyBXAYHKKPWXVTLG-MKNBMTNBSA-N
MW614.51 g/mol
LogP5.02
Rot. Bonds6

About (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 56941811) has the molecular formula C30H30Cl2FN5O4 and a molecular weight of 614.51 g/mol. Its IUPAC name is (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID56941811
Molecular FormulaC30H30Cl2FN5O4
Molecular Weight614.51 g/mol
Exact Mass613.17
IUPAC Name(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3nc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C30H30Cl2FN5O4/c1-29(2,3)13-20-30(16-9-11-21(32)37-26(16)38-28(30)41)22(15-6-5-7-17(31)23(15)33)24(36-20)27(40)35-18-10-8-14(25(34)39)12-19(18)42-4/h5-12,20,22,24,36H,13H2,1-4H3,(H2,34,39)(H,35,40)(H,37,38,41)/t20-,22-,24+,30+/m0/s1
InChIKeyBXAYHKKPWXVTLG-MKNBMTNBSA-N
XLogP5.02
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.51
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 56941811) is (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3nc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is BXAYHKKPWXVTLG-MKNBMTNBSA-N. The full InChI is InChI=1S/C30H30Cl2FN5O4/c1-29(2,3)13-20-30(16-9-11-21(32)37-26(16)38-28(30)41)22(15-6-5-7-17(31)23(15)33)24(36-20)27(40)35-18-10-8-14(25(34)39)12-19(18)42-4/h5-12,20,22,24,36H,13H2,1-4H3,(H2,34,39)(H,35,40)(H,37,38,41)/t20-,22-,24+,30+/m0/s1.
What are the key properties of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 614.51 g/mol, XLogP of 5.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 56941811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).