(2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide

C31H32ClF4N5O3 — CID 164591815

IUPAC(2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C(N)=O)ccc1NC(=O)[C@H]1N[C@H](CC(C)(C)C)[C@]2(CNc3cc(C(F)(F)F)ncc32)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H32ClF4N5O3/c1-29(2,3)12-23-30(14-39-20-11-22(31(34,35)36)38-13-17(20)30)24(16-6-5-7-18(32)25(16)33)26(41-23)28(43)40-19-9-8-15(27(37)42)10-21(19)44-4/h5-11,13,23-24,26,39,41H,12,14H2,1-4H3,(H2,37,42)(H,40,43)/t23-,24-,26+,30-/m1/s1
InChIKeyIQIZIUSEZUPIDM-AGSHNOCLSA-N
MW634.07 g/mol
LogP5.86
Rot. Bonds6

About (2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide

(2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 164591815) has the molecular formula C31H32ClF4N5O3 and a molecular weight of 634.07 g/mol. Its IUPAC name is (2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID164591815
Molecular FormulaC31H32ClF4N5O3
Molecular Weight634.07 g/mol
Exact Mass633.21
IUPAC Name(2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C(N)=O)ccc1NC(=O)[C@H]1N[C@H](CC(C)(C)C)[C@]2(CNc3cc(C(F)(F)F)ncc32)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H32ClF4N5O3/c1-29(2,3)12-23-30(14-39-20-11-22(31(34,35)36)38-13-17(20)30)24(16-6-5-7-18(32)25(16)33)26(41-23)28(43)40-19-9-8-15(27(37)42)10-21(19)44-4/h5-11,13,23-24,26,39,41H,12,14H2,1-4H3,(H2,37,42)(H,40,43)/t23-,24-,26+,30-/m1/s1
InChIKeyIQIZIUSEZUPIDM-AGSHNOCLSA-N
XLogP5.86
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.07
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[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'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 164591815) is (2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(N)=O)ccc1NC(=O)[C@H]1N[C@H](CC(C)(C)C)[C@]2(CNc3cc(C(F)(F)F)ncc32)[C@@H]1c1cccc(Cl)c1F.
What is the InChIKey of (2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is IQIZIUSEZUPIDM-AGSHNOCLSA-N. The full InChI is InChI=1S/C31H32ClF4N5O3/c1-29(2,3)12-23-30(14-39-20-11-22(31(34,35)36)38-13-17(20)30)24(16-6-5-7-18(32)25(16)33)26(41-23)28(43)40-19-9-8-15(27(37)42)10-21(19)44-4/h5-11,13,23-24,26,39,41H,12,14H2,1-4H3,(H2,37,42)(H,40,43)/t23-,24-,26+,30-/m1/s1.
What are the key properties of (2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
(2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 634.07 g/mol, XLogP of 5.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R,3'R,5'R)-N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 164591815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).