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

C33H37ClFN5O3 — CID 177065759

IUPACN-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-6-cyclopropyl-5'-(2,2-dimethylpropyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C(N)=O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(CNc3cc(C4CC4)ncc32)C1c1cccc(Cl)c1F
InChIInChI=1S/C33H37ClFN5O3/c1-32(2,3)14-26-33(16-38-24-13-23(17-8-9-17)37-15-20(24)33)27(19-6-5-7-21(34)28(19)35)29(40-26)31(42)39-22-11-10-18(30(36)41)12-25(22)43-4/h5-7,10-13,15,17,26-27,29,38,40H,8-9,14,16H2,1-4H3,(H2,36,41)(H,39,42)
InChIKeyVCSKUXJEZBMZKY-UHFFFAOYSA-N
MW606.14 g/mol
LogP5.72
Rot. Bonds7

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

N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-6-cyclopropyl-5'-(2,2-dimethylpropyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 177065759) has the molecular formula C33H37ClFN5O3 and a molecular weight of 606.14 g/mol. Its IUPAC name is N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-6-cyclopropyl-5'-(2,2-dimethylpropyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-6-cyclopropyl-5'-(2,2-dimethylpropyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID177065759
Molecular FormulaC33H37ClFN5O3
Molecular Weight606.14 g/mol
Exact Mass605.26
IUPAC NameN-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-6-cyclopropyl-5'-(2,2-dimethylpropyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C(N)=O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(CNc3cc(C4CC4)ncc32)C1c1cccc(Cl)c1F
InChIInChI=1S/C33H37ClFN5O3/c1-32(2,3)14-26-33(16-38-24-13-23(17-8-9-17)37-15-20(24)33)27(19-6-5-7-21(34)28(19)35)29(40-26)31(42)39-22-11-10-18(30(36)41)12-25(22)43-4/h5-7,10-13,15,17,26-27,29,38,40H,8-9,14,16H2,1-4H3,(H2,36,41)(H,39,42)
InChIKeyVCSKUXJEZBMZKY-UHFFFAOYSA-N
XLogP5.72
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.14
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-ethylspiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
CID 177065757
4-[[(2'S,3S,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 164592025
(2'R,3R,3'R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 154731716
4-[[[(2'S,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-yl]-methylphosphoryl]amino]-3-methoxybenzamide
CID 164591938
N-(4-carbamoyl-2-methoxyphenyl)-2-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-oxospiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidine]-2'-carboxamide
CID 66760186
methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 56941520
4-[[(2'R,3S,3'S,5'S)-1-[(4-aminophenyl)methyl]-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 167188923
(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[(3S)-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
CID 164592103
(2'R,3S,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-6-(trifluoromethyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide
CID 164591818
4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 56941669
(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(4,4,4-trifluoro-3,3-dimethylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 130211342
3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 75985336

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-6-cyclopropyl-5'-(2,2-dimethylpropyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-6-cyclopropyl-5'-(2,2-dimethylpropyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide (CID 177065759) is N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-6-cyclopropyl-5'-(2,2-dimethylpropyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-6-cyclopropyl-5'-(2,2-dimethylpropyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-6-cyclopropyl-5'-(2,2-dimethylpropyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(N)=O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(CNc3cc(C4CC4)ncc32)C1c1cccc(Cl)c1F.
What is the InChIKey of N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-6-cyclopropyl-5'-(2,2-dimethylpropyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is VCSKUXJEZBMZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClFN5O3/c1-32(2,3)14-26-33(16-38-24-13-23(17-8-9-17)37-15-20(24)33)27(19-6-5-7-21(34)28(19)35)29(40-26)31(42)39-22-11-10-18(30(36)41)12-25(22)43-4/h5-7,10-13,15,17,26-27,29,38,40H,8-9,14,16H2,1-4H3,(H2,36,41)(H,39,42).
What are the key properties of N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-6-cyclopropyl-5'-(2,2-dimethylpropyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide?
N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-6-cyclopropyl-5'-(2,2-dimethylpropyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 606.14 g/mol, XLogP of 5.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoyl-2-methoxyphenyl)-3'-(3-chloro-2-fluorophenyl)-6-cyclopropyl-5'-(2,2-dimethylpropyl)spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 177065759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).