methyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate

C31H31ClF2N4O5 — CID 56940933

IUPACmethyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(F)cnc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1
InChIInChI=1S/C31H31ClF2N4O5/c1-30(2,3)13-22-31(26-20(37-29(31)41)12-16(33)14-35-26)23(17-7-6-8-18(32)24(17)34)25(38-22)27(39)36-19-10-9-15(28(40)43-5)11-21(19)42-4/h6-12,14,22-23,25,38H,13H2,1-5H3,(H,36,39)(H,37,41)/t22-,23-,25+,31+/m0/s1
InChIKeyHAGYERNHSWTIAO-NSPMDWPBSA-N
MW613.06 g/mol
LogP5.20
Rot. Bonds6

About methyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate

methyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate (PubChem CID 56940933) has the molecular formula C31H31ClF2N4O5 and a molecular weight of 613.06 g/mol. Its IUPAC name is methyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
PubChem CID56940933
Molecular FormulaC31H31ClF2N4O5
Molecular Weight613.06 g/mol
Exact Mass612.20
IUPAC Namemethyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(F)cnc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1
InChIInChI=1S/C31H31ClF2N4O5/c1-30(2,3)13-22-31(26-20(37-29(31)41)12-16(33)14-35-26)23(17-7-6-8-18(32)24(17)34)25(38-22)27(39)36-19-10-9-15(28(40)43-5)11-21(19)42-4/h6-12,14,22-23,25,38H,13H2,1-5H3,(H,36,39)(H,37,41)/t22-,23-,25+,31+/m0/s1
InChIKeyHAGYERNHSWTIAO-NSPMDWPBSA-N
XLogP5.20
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.06
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate (CID 56940933) is methyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate is COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(F)cnc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1.
What is the InChIKey of methyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?
The InChIKey is HAGYERNHSWTIAO-NSPMDWPBSA-N. The full InChI is InChI=1S/C31H31ClF2N4O5/c1-30(2,3)13-22-31(26-20(37-29(31)41)12-16(33)14-35-26)23(17-7-6-8-18(32)24(17)34)25(38-22)27(39)36-19-10-9-15(28(40)43-5)11-21(19)42-4/h6-12,14,22-23,25,38H,13H2,1-5H3,(H,36,39)(H,37,41)/t22-,23-,25+,31+/m0/s1.
What are the key properties of methyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?
methyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 613.06 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 56940933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).