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

C31H33ClFN5O5 — CID 56941525

IUPAC(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-methoxy-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc2c(cn1)[C@@]1(C(=O)N2)[C@H](CC(C)(C)C)N[C@@H](C(=O)Nc2ccc(C(N)=O)cc2OC)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H33ClFN5O5/c1-30(2,3)13-22-31(17-14-35-23(43-5)12-20(17)37-29(31)41)24(16-7-6-8-18(32)25(16)33)26(38-22)28(40)36-19-10-9-15(27(34)39)11-21(19)42-4/h6-12,14,22,24,26,38H,13H2,1-5H3,(H2,34,39)(H,36,40)(H,37,41)/t22-,24-,26+,31+/m0/s1
InChIKeyQNCMTCLYYCOGDB-SUTKMRTFSA-N
MW610.09 g/mol
LogP4.38
Rot. Bonds7

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

(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-methoxy-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 56941525) has the molecular formula C31H33ClFN5O5 and a molecular weight of 610.09 g/mol. Its IUPAC name is (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-methoxy-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-methoxy-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID56941525
Molecular FormulaC31H33ClFN5O5
Molecular Weight610.09 g/mol
Exact Mass609.22
IUPAC Name(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-methoxy-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc2c(cn1)[C@@]1(C(=O)N2)[C@H](CC(C)(C)C)N[C@@H](C(=O)Nc2ccc(C(N)=O)cc2OC)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H33ClFN5O5/c1-30(2,3)13-22-31(17-14-35-23(43-5)12-20(17)37-29(31)41)24(16-7-6-8-18(32)25(16)33)26(38-22)28(40)36-19-10-9-15(27(34)39)11-21(19)42-4/h6-12,14,22,24,26,38H,13H2,1-5H3,(H2,34,39)(H,36,40)(H,37,41)/t22-,24-,26+,31+/m0/s1
InChIKeyQNCMTCLYYCOGDB-SUTKMRTFSA-N
XLogP4.38
TPSA144.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.09
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-methoxy-2-oxospiro[1H-pyrrolo[3,2-c]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)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-methoxy-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-methoxy-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 56941525) is (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-methoxy-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-methoxy-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-methoxy-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is COc1cc2c(cn1)[C@@]1(C(=O)N2)[C@H](CC(C)(C)C)N[C@@H](C(=O)Nc2ccc(C(N)=O)cc2OC)[C@@H]1c1cccc(Cl)c1F.
What is the InChIKey of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-methoxy-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is QNCMTCLYYCOGDB-SUTKMRTFSA-N. The full InChI is InChI=1S/C31H33ClFN5O5/c1-30(2,3)13-22-31(17-14-35-23(43-5)12-20(17)37-29(31)41)24(16-7-6-8-18(32)25(16)33)26(38-22)28(40)36-19-10-9-15(27(34)39)11-21(19)42-4/h6-12,14,22,24,26,38H,13H2,1-5H3,(H2,34,39)(H,36,40)(H,37,41)/t22-,24-,26+,31+/m0/s1.
What are the key properties of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-methoxy-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-methoxy-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 610.09 g/mol, XLogP of 4.38, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-methoxy-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 56941525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).