(2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide

C29H29Cl2FN6O4 — CID 56941231

IUPAC(2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3nc(Cl)ncc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C29H29Cl2FN6O4/c1-28(2,3)11-19-29(15-12-34-27(31)38-24(15)37-26(29)41)20(14-6-5-7-16(30)21(14)32)22(36-19)25(40)35-17-9-8-13(23(33)39)10-18(17)42-4/h5-10,12,19-20,22,36H,11H2,1-4H3,(H2,33,39)(H,35,40)(H,34,37,38,41)/t19-,20-,22+,29+/m0/s1
InChIKeyORCGOHBRBKYLAQ-ROUDKJGJSA-N
MW615.49 g/mol
LogP4.42
Rot. Bonds6

About (2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide

(2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide (PubChem CID 56941231) has the molecular formula C29H29Cl2FN6O4 and a molecular weight of 615.49 g/mol. Its IUPAC name is (2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide
PubChem CID56941231
Molecular FormulaC29H29Cl2FN6O4
Molecular Weight615.49 g/mol
Exact Mass614.16
IUPAC Name(2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3nc(Cl)ncc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C29H29Cl2FN6O4/c1-28(2,3)11-19-29(15-12-34-27(31)38-24(15)37-26(29)41)20(14-6-5-7-16(30)21(14)32)22(36-19)25(40)35-17-9-8-13(23(33)39)10-18(17)42-4/h5-10,12,19-20,22,36H,11H2,1-4H3,(H2,33,39)(H,35,40)(H,34,37,38,41)/t19-,20-,22+,29+/m0/s1
InChIKeyORCGOHBRBKYLAQ-ROUDKJGJSA-N
XLogP4.42
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.49
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide (CID 56941231) is (2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-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)ncc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of (2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is ORCGOHBRBKYLAQ-ROUDKJGJSA-N. The full InChI is InChI=1S/C29H29Cl2FN6O4/c1-28(2,3)11-19-29(15-12-34-27(31)38-24(15)37-26(29)41)20(14-6-5-7-16(30)21(14)32)22(36-19)25(40)35-17-9-8-13(23(33)39)10-18(17)42-4/h5-10,12,19-20,22,36H,11H2,1-4H3,(H2,33,39)(H,35,40)(H,34,37,38,41)/t19-,20-,22+,29+/m0/s1.
What are the key properties of (2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide?
(2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 615.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3'S,5R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-oxospiro[7H-pyrrolo[2,3-d]pyrimidine-5,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 56941231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).